4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene

C15H15ClF4 — CID 107290351

IUPAC4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene
SMILESCC1(C)CC(c2ccc(C(F)(F)F)c(F)c2)=CC(Cl)C1
InChIInChI=1S/C15H15ClF4/c1-14(2)7-10(5-11(16)8-14)9-3-4-12(13(17)6-9)15(18,19)20/h3-6,11H,7-8H2,1-2H3
InChIKeyYERBSUGPTGCMMI-UHFFFAOYSA-N
MW306.73 g/mol
LogP5.66
Rot. Bonds1

About 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene

4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene (PubChem CID 107290351) has the molecular formula C15H15ClF4 and a molecular weight of 306.73 g/mol. Its IUPAC name is 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene
PubChem CID107290351
Molecular FormulaC15H15ClF4
Molecular Weight306.73 g/mol
Exact Mass306.08
IUPAC Name4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene
SMILESCC1(C)CC(c2ccc(C(F)(F)F)c(F)c2)=CC(Cl)C1
InChIInChI=1S/C15H15ClF4/c1-14(2)7-10(5-11(16)8-14)9-3-4-12(13(17)6-9)15(18,19)20/h3-6,11H,7-8H2,1-2H3
InChIKeyYERBSUGPTGCMMI-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.73
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene (CID 107290351) is 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene is CC1(C)CC(c2ccc(C(F)(F)F)c(F)c2)=CC(Cl)C1.
What is the InChIKey of 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene?
The InChIKey is YERBSUGPTGCMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF4/c1-14(2)7-10(5-11(16)8-14)9-3-4-12(13(17)6-9)15(18,19)20/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene?
4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene has a molecular weight of 306.73 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 107290351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).