2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol

C76H90Cl2F4O6 — CID 160758926

IUPAC2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol
SMILESCOc1ccc(F)c(-c2ccc([C@@H](C)Cl)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc([C@@H](C)O)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc([C@H](C)Cl)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc([C@H](C)O)cc2C(C)(C)C)c1
InChIInChI=1S/2C19H22ClFO.2C19H23FO2/c2*1-12(20)13-6-8-15(17(10-13)19(2,3)4)16-11-14(22-5)7-9-18(16)21;2*1-12(21)13-6-8-15(17(10-13)19(2,3)4)16-11-14(22-5)7-9-18(16)20/h2*6-12H,1-5H3;2*6-12,21H,1-5H3/t4*12-/m1010/s1
InChIKeyRXUIHAGCRHHIRB-WDSXOCONSA-N
MW1246.45 g/mol
LogP21.90
Rot. Bonds12

About 2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol

2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol (PubChem CID 160758926) has the molecular formula C76H90Cl2F4O6 and a molecular weight of 1246.45 g/mol. Its IUPAC name is 2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol.

Molecular Properties

Compound Name2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol
PubChem CID160758926
Molecular FormulaC76H90Cl2F4O6
Molecular Weight1246.45 g/mol
Exact Mass1244.61
IUPAC Name2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol
SMILESCOc1ccc(F)c(-c2ccc([C@@H](C)Cl)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc([C@@H](C)O)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc([C@H](C)Cl)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc([C@H](C)O)cc2C(C)(C)C)c1
InChIInChI=1S/2C19H22ClFO.2C19H23FO2/c2*1-12(20)13-6-8-15(17(10-13)19(2,3)4)16-11-14(22-5)7-9-18(16)21;2*1-12(21)13-6-8-15(17(10-13)19(2,3)4)16-11-14(22-5)7-9-18(16)20/h2*6-12H,1-5H3;2*6-12,21H,1-5H3/t4*12-/m1010/s1
InChIKeyRXUIHAGCRHHIRB-WDSXOCONSA-N
XLogP21.90
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001246.45
LogP ≤ 521.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid
CID 67431528
CID 161107965
CID 161107965
(3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid
CID 67430306
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751
2-(2-fluoro-5-methoxyphenyl)-5-tri(propan-2-yl)silyloxyphenol
CID 131736006
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-4-methylpent-4-enoic acid
CID 76598822
ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]propan-1-ol
CID 143789047
(1S)-1-[4-(4-tert-butylphenoxy)-3-fluorophenyl]ethanol
CID 78944719
CID 175713586
CID 175713586
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
(E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid
CID 67431532
[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-(1-methylcyclopropyl)methanol
CID 143788779

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol?
The IUPAC name of 2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol (CID 160758926) is 2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol.
What is the SMILES notation for 2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol?
The canonical SMILES for 2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol is COc1ccc(F)c(-c2ccc([C@@H](C)Cl)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc([C@@H](C)O)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc([C@H](C)Cl)cc2C(C)(C)C)c1.COc1ccc(F)c(-c2ccc([C@H](C)O)cc2C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol?
The InChIKey is RXUIHAGCRHHIRB-WDSXOCONSA-N. The full InChI is InChI=1S/2C19H22ClFO.2C19H23FO2/c2*1-12(20)13-6-8-15(17(10-13)19(2,3)4)16-11-14(22-5)7-9-18(16)21;2*1-12(21)13-6-8-15(17(10-13)19(2,3)4)16-11-14(22-5)7-9-18(16)20/h2*6-12H,1-5H3;2*6-12,21H,1-5H3/t4*12-/m1010/s1.
What are the key properties of 2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol?
2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol has a molecular weight of 1246.45 g/mol, XLogP of 21.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol is sourced from PubChem (CID 160758926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).