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

C17H17Cl2FO — CID 63518991

IUPAC1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene
SMILESCOc1ccc(CCC(Cl)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H17Cl2FO/c1-21-14-9-6-12(7-10-14)5-8-13(18)11-15-16(19)3-2-4-17(15)20/h2-4,6-7,9-10,13H,5,8,11H2,1H3
InChIKeyWIDPROOMXXINND-UHFFFAOYSA-N
MW327.23 g/mol
LogP5.27
Rot. Bonds6

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

1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene (PubChem CID 63518991) has the molecular formula C17H17Cl2FO and a molecular weight of 327.23 g/mol. Its IUPAC name is 1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene
PubChem CID63518991
Molecular FormulaC17H17Cl2FO
Molecular Weight327.23 g/mol
Exact Mass326.06
IUPAC Name1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene
SMILESCOc1ccc(CCC(Cl)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H17Cl2FO/c1-21-14-9-6-12(7-10-14)5-8-13(18)11-15-16(19)3-2-4-17(15)20/h2-4,6-7,9-10,13H,5,8,11H2,1H3
InChIKeyWIDPROOMXXINND-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.23
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-2-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63520420
1-chloro-2-[2-chloro-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63434219
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
2-(2-chloro-6-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7769079
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24506938
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,3-difluorobenzene
CID 55149547
1-(2-chlorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 65446088
1-(2,3-dichlorophenyl)-4-(4-methoxyphenyl)butan-2-ol
CID 107312517
1-chloro-2-[2-chloro-2-(2-fluoro-6-methoxyphenyl)ethyl]-3-fluorobenzene
CID 65433307
1-(4-chloro-3-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine
CID 107892055
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2243188
1-(5-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 114886007

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene?
The IUPAC name of 1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene (CID 63518991) is 1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene is COc1ccc(CCC(Cl)Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of 1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene?
The InChIKey is WIDPROOMXXINND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FO/c1-21-14-9-6-12(7-10-14)5-8-13(18)11-15-16(19)3-2-4-17(15)20/h2-4,6-7,9-10,13H,5,8,11H2,1H3.
What are the key properties of 1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene?
1-chloro-2-[2-chloro-4-(4-methoxyphenyl)butyl]-3-fluorobenzene has a molecular weight of 327.23 g/mol, XLogP of 5.27, 6 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-4-(4-methoxyphenyl)butyl]-3-fluorobenzene is sourced from PubChem (CID 63518991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).