1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene

C17H16ClF3 — CID 151014119

IUPAC1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene
SMILESCc1ccc(CC(Cl)(c2ccccc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C17H16ClF3/c1-12-8-9-14(13(2)10-12)11-16(18,17(19,20)21)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3
InChIKeyLWSBZCYUVFOJPK-UHFFFAOYSA-N
MW312.76 g/mol
LogP5.54
Rot. Bonds3

About 1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene

1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene (PubChem CID 151014119) has the molecular formula C17H16ClF3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene
PubChem CID151014119
Molecular FormulaC17H16ClF3
Molecular Weight312.76 g/mol
Exact Mass312.09
IUPAC Name1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene
SMILESCc1ccc(CC(Cl)(c2ccccc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C17H16ClF3/c1-12-8-9-14(13(2)10-12)11-16(18,17(19,20)21)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3
InChIKeyLWSBZCYUVFOJPK-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.76
LogP ≤ 55.54
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

3-(2-chloro-4-methylphenyl)-2-fluoro-2-phenylpropan-1-amine
CID 106871130
2,2-dichloro-3-(2,4-dimethylphenyl)propanenitrile
CID 116817554
2-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,4-dimethylbenzene
CID 79447240
1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
CID 79453566
2,4-dimethyl-1-(2-phenylethyl)benzene;gold
CID 173364905
3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 167740736
1-(2,4-dimethylphenyl)-1,2-diphenylethanamine
CID 131741516
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene
CID 79455964
1-[2-(hydroxymethyl)-5-methylphenyl]-2-phenylpropan-2-ol
CID 141407493
1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-methylbenzene
CID 143291553
3-(2,4-dimethylphenyl)-2-phenyl-N-propan-2-ylpropan-1-amine
CID 81028590
1-(2,4-dimethylphenyl)-1,2-diphenylethanamine;hydrochloride
CID 131741515

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene?
The IUPAC name of 1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene (CID 151014119) is 1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene.
What is the SMILES notation for 1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene?
The canonical SMILES for 1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene is Cc1ccc(CC(Cl)(c2ccccc2)C(F)(F)F)c(C)c1.
What is the InChIKey of 1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene?
The InChIKey is LWSBZCYUVFOJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3/c1-12-8-9-14(13(2)10-12)11-16(18,17(19,20)21)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3.
What are the key properties of 1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene?
1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene has a molecular weight of 312.76 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,3,3-trifluoro-2-phenylpropyl)-2,4-dimethylbenzene is sourced from PubChem (CID 151014119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).