2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene

C17H17Cl2F — CID 63431641

IUPAC2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene
SMILESCCCCc1ccc(C(Cl)c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C17H17Cl2F/c1-2-3-4-12-5-7-13(8-6-12)17(19)15-11-14(18)9-10-16(15)20/h5-11,17H,2-4H2,1H3
InChIKeyLLAZHZYYIYQCMW-UHFFFAOYSA-N
MW311.23 g/mol
LogP6.15
Rot. Bonds5

About 2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene

2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene (PubChem CID 63431641) has the molecular formula C17H17Cl2F and a molecular weight of 311.23 g/mol. Its IUPAC name is 2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene.

Molecular Properties

Compound Name2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene
PubChem CID63431641
Molecular FormulaC17H17Cl2F
Molecular Weight311.23 g/mol
Exact Mass310.07
IUPAC Name2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene
SMILESCCCCc1ccc(C(Cl)c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C17H17Cl2F/c1-2-3-4-12-5-7-13(8-6-12)17(19)15-11-14(18)9-10-16(15)20/h5-11,17H,2-4H2,1H3
InChIKeyLLAZHZYYIYQCMW-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.23
LogP ≤ 56.15
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-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene
CID 79756900
1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene
CID 63431471
1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
CID 63431388
1-bromo-4-chloro-2-[chloro-(4-propylphenyl)methyl]benzene
CID 114027818
2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene
CID 63431902
1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431301
(4-butylphenyl)-(2-fluoro-5-methylphenyl)methanol
CID 63426915
4-chloro-2-[chloro-(4-ethylphenyl)methyl]-1-methylbenzene
CID 82890709
4-[chloro-(4-propylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 55199662
1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene
CID 63431815
N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43119123
1-butyl-4-(4-chlorophenyl)benzene
CID 71329795

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene?
The IUPAC name of 2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene (CID 63431641) is 2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene.
What is the SMILES notation for 2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene?
The canonical SMILES for 2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene is CCCCc1ccc(C(Cl)c2cc(Cl)ccc2F)cc1.
What is the InChIKey of 2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene?
The InChIKey is LLAZHZYYIYQCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F/c1-2-3-4-12-5-7-13(8-6-12)17(19)15-11-14(18)9-10-16(15)20/h5-11,17H,2-4H2,1H3.
What are the key properties of 2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene?
2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene has a molecular weight of 311.23 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene is sourced from PubChem (CID 63431641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).