1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene

C17H18ClF — CID 63542842

IUPAC1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene
SMILESCc1ccccc1CCC(Cl)Cc1cccc(F)c1
InChIInChI=1S/C17H18ClF/c1-13-5-2-3-7-15(13)9-10-16(18)11-14-6-4-8-17(19)12-14/h2-8,12,16H,9-11H2,1H3
InChIKeyYYYBHRDXUSWSNP-UHFFFAOYSA-N
MW276.78 g/mol
LogP4.92
Rot. Bonds5

About 1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene

1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene (PubChem CID 63542842) has the molecular formula C17H18ClF and a molecular weight of 276.78 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene
PubChem CID63542842
Molecular FormulaC17H18ClF
Molecular Weight276.78 g/mol
Exact Mass276.11
IUPAC Name1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene
SMILESCc1ccccc1CCC(Cl)Cc1cccc(F)c1
InChIInChI=1S/C17H18ClF/c1-13-5-2-3-7-15(13)9-10-16(18)11-14-6-4-8-17(19)12-14/h2-8,12,16H,9-11H2,1H3
InChIKeyYYYBHRDXUSWSNP-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-4-(2-methylphenyl)butan-2-ol
CID 55149163
N-ethyl-1-(3-fluorophenyl)-4-(2-methylphenyl)butan-2-amine
CID 62367606
1-(2-chlorohexyl)-3-fluorobenzene
CID 63542141
2-[(3-fluorophenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 62530380
[1-(3-fluorophenyl)-3-(2-methylphenyl)propan-2-yl]hydrazine
CID 105204751
1-(3-fluorophenyl)-3-(2-methylphenyl)propan-1-amine
CID 105092976
ethane;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-2-methylbenzene
CID 164905149
1-(3-chlorophenyl)-4-(2-methylphenyl)butan-2-ol
CID 63016247
2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376010
1-bromo-3-(2-chloro-4-phenylbutyl)benzene
CID 55222563
1-(5-fluoro-2-methylphenyl)-3-(3-fluorophenyl)propan-2-amine
CID 105373749
1-[1-chloro-2-(3-fluorophenyl)ethyl]-3,5-dimethylbenzene
CID 55225396

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene?
The IUPAC name of 1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene (CID 63542842) is 1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene.
What is the SMILES notation for 1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene?
The canonical SMILES for 1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene is Cc1ccccc1CCC(Cl)Cc1cccc(F)c1.
What is the InChIKey of 1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene?
The InChIKey is YYYBHRDXUSWSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF/c1-13-5-2-3-7-15(13)9-10-16(18)11-14-6-4-8-17(19)12-14/h2-8,12,16H,9-11H2,1H3.
What are the key properties of 1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene?
1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene has a molecular weight of 276.78 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene is sourced from PubChem (CID 63542842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).