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

C17H17Cl2F — CID 63431388

IUPAC1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
SMILESCCCCc1ccc(C(Cl)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H17Cl2F/c1-2-3-4-12-5-7-13(8-6-12)17(19)15-10-9-14(20)11-16(15)18/h5-11,17H,2-4H2,1H3
InChIKeyFLGWOFJMLJEVCS-UHFFFAOYSA-N
MW311.23 g/mol
LogP6.15
Rot. Bonds5

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

1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene (PubChem CID 63431388) has the molecular formula C17H17Cl2F and a molecular weight of 311.23 g/mol. Its IUPAC name is 1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
PubChem CID63431388
Molecular FormulaC17H17Cl2F
Molecular Weight311.23 g/mol
Exact Mass310.07
IUPAC Name1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
SMILESCCCCc1ccc(C(Cl)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H17Cl2F/c1-2-3-4-12-5-7-13(8-6-12)17(19)15-10-9-14(20)11-16(15)18/h5-11,17H,2-4H2,1H3
InChIKeyFLGWOFJMLJEVCS-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

2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene
CID 63431902
2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene
CID 63431641
1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene
CID 79756900
2-chloro-1-[chloro-(4-chlorophenyl)methyl]-4-fluorobenzene
CID 63429018
2-chloro-1-[chloro-(4-methoxyphenyl)methyl]-4-fluorobenzene
CID 63429186
1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene
CID 63431471
2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63439662
1-(2-bromo-4-fluorophenyl)-1-(4-butylphenyl)-N-methylmethanamine
CID 43484374
(2-bromo-4-fluorophenyl)-(4-butylphenyl)methanol
CID 63427122
4-bromo-2-chloro-1-[chloro-(4-ethylphenyl)methyl]benzene
CID 55197941
1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431301
N-[(4-butylphenyl)-(4-fluorophenyl)methyl]ethanamine
CID 43491214

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene?
The IUPAC name of 1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene (CID 63431388) is 1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene is CCCCc1ccc(C(Cl)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of 1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene?
The InChIKey is FLGWOFJMLJEVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F/c1-2-3-4-12-5-7-13(8-6-12)17(19)15-10-9-14(20)11-16(15)18/h5-11,17H,2-4H2,1H3.
What are the key properties of 1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene?
1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-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 1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene is sourced from PubChem (CID 63431388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).