4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene

C16H16ClF — CID 114028911

IUPAC4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Cl)C(C)c2ccccc2)ccc1F
InChIInChI=1S/C16H16ClF/c1-11-10-14(8-9-15(11)18)16(17)12(2)13-6-4-3-5-7-13/h3-10,12,16H,1-2H3
InChIKeyJUWKFQNXNJNUEI-UHFFFAOYSA-N
MW262.76 g/mol
LogP5.22
Rot. Bonds3

About 4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene

4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene (PubChem CID 114028911) has the molecular formula C16H16ClF and a molecular weight of 262.76 g/mol. Its IUPAC name is 4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene
PubChem CID114028911
Molecular FormulaC16H16ClF
Molecular Weight262.76 g/mol
Exact Mass262.09
IUPAC Name4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Cl)C(C)c2ccccc2)ccc1F
InChIInChI=1S/C16H16ClF/c1-11-10-14(8-9-15(11)18)16(17)12(2)13-6-4-3-5-7-13/h3-10,12,16H,1-2H3
InChIKeyJUWKFQNXNJNUEI-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.76
LogP ≤ 55.22
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-bromo-3-(1-chloro-2-phenylpropyl)benzene
CID 91188236
4-[chloro-(2-fluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747229
4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 63431448
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
4-[1-chloro-2-(2-fluorophenyl)ethyl]-1-fluoro-2-methylbenzene
CID 63542318
1-(3-fluoro-4-methylphenyl)-2-phenylpropan-1-ol
CID 107128049
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 55200409
4-[bromo-(3-bromophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79746903
1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine
CID 116939268
4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
CID 82081986
4-[chloro-(1-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene
CID 130553595

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene?
The IUPAC name of 4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene (CID 114028911) is 4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene is Cc1cc(C(Cl)C(C)c2ccccc2)ccc1F.
What is the InChIKey of 4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene?
The InChIKey is JUWKFQNXNJNUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF/c1-11-10-14(8-9-15(11)18)16(17)12(2)13-6-4-3-5-7-13/h3-10,12,16H,1-2H3.
What are the key properties of 4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene?
4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene has a molecular weight of 262.76 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2-phenylpropyl)-1-fluoro-2-methylbenzene is sourced from PubChem (CID 114028911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).