1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene

C23H18F6O2 — CID 143474978

IUPAC1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCOc1cc([C@@H](Cc2ccccc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIInChI=1S/C23H18F6O2/c1-30-21-12-15(7-8-20(21)25)19(9-14-5-3-2-4-6-14)16-10-17(24)13-18(11-16)31-23(28,29)22(26)27/h2-8,10-13,19,22H,9H2,1H3/t19-/m1/s1
InChIKeyYOMZULBYCCEFAN-LJQANCHMSA-N
MW440.38 g/mol
LogP6.58
Rot. Bonds8

About 1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene

1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene (PubChem CID 143474978) has the molecular formula C23H18F6O2 and a molecular weight of 440.38 g/mol. Its IUPAC name is 1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene.

Molecular Properties

Compound Name1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene
PubChem CID143474978
Molecular FormulaC23H18F6O2
Molecular Weight440.38 g/mol
Exact Mass440.12
IUPAC Name1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCOc1cc([C@@H](Cc2ccccc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIInChI=1S/C23H18F6O2/c1-30-21-12-15(7-8-20(21)25)19(9-14-5-3-2-4-6-14)16-10-17(24)13-18(11-16)31-23(28,29)22(26)27/h2-8,10-13,19,22H,9H2,1H3/t19-/m1/s1
InChIKeyYOMZULBYCCEFAN-LJQANCHMSA-N
XLogP6.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.38
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoro-3-methoxyphenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol
CID 59458706
1-fluoro-3-[(4-fluorophenyl)-phenylmethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene
CID 143471848
1-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2,2-trifluoroethyl)urea
CID 59458957
N-ethyl-1-(4-fluoro-3-methoxyphenyl)-2-phenylethanamine
CID 81284854
1-fluoro-3-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(2Z,4Z)-6-methylhepta-2,4-diene
CID 143472316
4-[1-bromo-2-(4-methoxyphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284823
N-[(1R)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 59459208
N-[[3-(benzylamino)-4-fluorophenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide;toluene
CID 143472117
(4-fluoro-3-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanol
CID 81289069
(3R)-3-amino-2,2-difluoro-3-(4-fluoro-3-methoxyphenyl)propan-1-ol
CID 171241583
1-(4-fluoro-3-methoxyphenyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 81288682
1-(4-fluoro-3-methoxyphenyl)-N-methyl-1-phenylmethanamine
CID 81283092

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene?
The IUPAC name of 1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene (CID 143474978) is 1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene.
What is the SMILES notation for 1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene?
The canonical SMILES for 1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene is COc1cc([C@@H](Cc2ccccc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F.
What is the InChIKey of 1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene?
The InChIKey is YOMZULBYCCEFAN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H18F6O2/c1-30-21-12-15(7-8-20(21)25)19(9-14-5-3-2-4-6-14)16-10-17(24)13-18(11-16)31-23(28,29)22(26)27/h2-8,10-13,19,22H,9H2,1H3/t19-/m1/s1.
What are the key properties of 1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene?
1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene has a molecular weight of 440.38 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(1R)-1-(4-fluoro-3-methoxyphenyl)-2-phenylethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene is sourced from PubChem (CID 143474978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).