1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene

C15H12Cl3FO — CID 63429035

IUPAC1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene
SMILESCOc1ccc(C(Cl)Cc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C15H12Cl3FO/c1-20-15-6-5-9(7-13(15)18)12(17)8-10-11(16)3-2-4-14(10)19/h2-7,12H,8H2,1H3
InChIKeyQPSBFZRTLVBTBA-UHFFFAOYSA-N
MW333.62 g/mol
LogP5.66
Rot. Bonds4

About 1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene

1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene (PubChem CID 63429035) has the molecular formula C15H12Cl3FO and a molecular weight of 333.62 g/mol. Its IUPAC name is 1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene
PubChem CID63429035
Molecular FormulaC15H12Cl3FO
Molecular Weight333.62 g/mol
Exact Mass331.99
IUPAC Name1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene
SMILESCOc1ccc(C(Cl)Cc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C15H12Cl3FO/c1-20-15-6-5-9(7-13(15)18)12(17)8-10-11(16)3-2-4-14(10)19/h2-7,12H,8H2,1H3
InChIKeyQPSBFZRTLVBTBA-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.62
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene
CID 81284969
1-chloro-2-[2-chloro-2-(2-fluoro-6-methoxyphenyl)ethyl]-3-fluorobenzene
CID 65433307
3-(2-chloro-6-fluorophenyl)-2-(3,4-dimethoxyphenyl)propan-1-amine
CID 82139829
1-chloro-2-[2-chloro-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63434219
[2-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)ethyl]hydrazine
CID 105258266
1-chloro-2-[2-chloro-2-[4-(difluoromethoxy)phenyl]ethyl]-3-fluorobenzene
CID 63518309
(3-chloro-4-methoxyphenyl)-(2,6-difluorophenyl)methanamine
CID 43130972
1,2-dichloro-4-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]benzene
CID 63431003
(3-chloro-4-methoxyphenyl)-(2,6-difluorophenyl)methanol
CID 61099841
2-chloro-4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene
CID 82876049
1-(2-chloro-6-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-ol
CID 63022137
2-chloro-4-(1-chloro-3,3,3-trifluoropropyl)-1-methoxybenzene
CID 61080616

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene?
The IUPAC name of 1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene (CID 63429035) is 1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene is COc1ccc(C(Cl)Cc2c(F)cccc2Cl)cc1Cl.
What is the InChIKey of 1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene?
The InChIKey is QPSBFZRTLVBTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3FO/c1-20-15-6-5-9(7-13(15)18)12(17)8-10-11(16)3-2-4-14(10)19/h2-7,12H,8H2,1H3.
What are the key properties of 1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene?
1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene has a molecular weight of 333.62 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene is sourced from PubChem (CID 63429035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).