1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene

C17H18ClF — CID 63430622

IUPAC1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc(C(Cl)c2ccccc2F)cc1
InChIInChI=1S/C17H18ClF/c1-12(2)11-13-7-9-14(10-8-13)17(18)15-5-3-4-6-16(15)19/h3-10,12,17H,11H2,1-2H3
InChIKeyZGGVSRWGUJZVOU-UHFFFAOYSA-N
MW276.78 g/mol
LogP5.35
Rot. Bonds4

About 1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene

1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene (PubChem CID 63430622) has the molecular formula C17H18ClF and a molecular weight of 276.78 g/mol. Its IUPAC name is 1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene
PubChem CID63430622
Molecular FormulaC17H18ClF
Molecular Weight276.78 g/mol
Exact Mass276.11
IUPAC Name1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc(C(Cl)c2ccccc2F)cc1
InChIInChI=1S/C17H18ClF/c1-12(2)11-13-7-9-14(10-8-13)17(18)15-5-3-4-6-16(15)19/h3-10,12,17H,11H2,1-2H3
InChIKeyZGGVSRWGUJZVOU-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.78
LogP ≤ 55.35
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-fluorophenyl)-[4-(2-methylpropyl)phenyl]methanol
CID 61100681
1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene
CID 63430575
4-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1-fluorobenzene
CID 63430619
1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene
CID 63431072
1-(2-fluorophenyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine
CID 43480563
N-[(2-fluorophenyl)-[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 43488263
2,4-dichloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene
CID 63430749
1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene
CID 63439256
4-[chloro-(2-fluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747229
1-[chloro-(4-ethoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431022
4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene
CID 63430663
1-(2-fluorophenyl)-N-methyl-2-(4-propan-2-ylphenyl)ethanamine
CID 63083908

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene?
The IUPAC name of 1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene (CID 63430622) is 1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene.
What is the SMILES notation for 1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene?
The canonical SMILES for 1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene is CC(C)Cc1ccc(C(Cl)c2ccccc2F)cc1.
What is the InChIKey of 1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene?
The InChIKey is ZGGVSRWGUJZVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF/c1-12(2)11-13-7-9-14(10-8-13)17(18)15-5-3-4-6-16(15)19/h3-10,12,17H,11H2,1-2H3.
What are the key properties of 1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene?
1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene has a molecular weight of 276.78 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene is sourced from PubChem (CID 63430622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).