1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene

C16H16ClF — CID 57003007

IUPAC1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene
SMILESCc1cccc(C(F)(c2ccccc2)C(C)Cl)c1
InChIInChI=1S/C16H16ClF/c1-12-7-6-10-15(11-12)16(18,13(2)17)14-8-4-3-5-9-14/h3-11,13H,1-2H3
InChIKeyFYERMMPIEBAMCV-UHFFFAOYSA-N
MW262.75 g/mol
LogP4.84
Rot. Bonds3

About 1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene

1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene (PubChem CID 57003007) has the molecular formula C16H16ClF and a molecular weight of 262.75 g/mol. Its IUPAC name is 1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene
PubChem CID57003007
Molecular FormulaC16H16ClF
Molecular Weight262.75 g/mol
Exact Mass262.09
IUPAC Name1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene
SMILESCc1cccc(C(F)(c2ccccc2)C(C)Cl)c1
InChIInChI=1S/C16H16ClF/c1-12-7-6-10-15(11-12)16(18,13(2)17)14-8-4-3-5-9-14/h3-11,13H,1-2H3
InChIKeyFYERMMPIEBAMCV-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.75
LogP ≤ 54.84
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-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene
CID 163492269
1-(2-fluorobut-3-en-2-yl)-3-methylbenzene
CID 138579646
1,1-bis(3-methylphenyl)-2,2-diphenylethane-1,2-diol
CID 18615291
1-[difluoro-(3-methylphenyl)methyl]-4-methylbenzene;1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene
CID 143856845
1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene
CID 87754350
3,3-difluoro-3-(3-methylphenyl)propanal
CID 105440977
1,1-difluoro-2-methyl-1-(3-methylphenyl)propan-2-amine
CID 105452057
1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene
CID 90697476
benzenethiol;1-tert-butyl-3-methylbenzene
CID 157301000
ethane;toluene;trifluoromethylbenzene
CID 161105309
1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,4-xylene
CID 161222024
3-fluoro-N-methyl-3-(3-methylphenyl)butan-1-amine
CID 105449357

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene?
The IUPAC name of 1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene (CID 57003007) is 1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene.
What is the SMILES notation for 1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene?
The canonical SMILES for 1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene is Cc1cccc(C(F)(c2ccccc2)C(C)Cl)c1.
What is the InChIKey of 1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene?
The InChIKey is FYERMMPIEBAMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF/c1-12-7-6-10-15(11-12)16(18,13(2)17)14-8-4-3-5-9-14/h3-11,13H,1-2H3.
What are the key properties of 1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene?
1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene has a molecular weight of 262.75 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1-fluoro-1-phenylpropyl)-3-methylbenzene is sourced from PubChem (CID 57003007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).