1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene

C14H16ClF3 — CID 107003119

IUPAC1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene
SMILESCC1(C)CC1C(Cl)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16ClF3/c1-13(2)8-11(13)12(15)7-9-3-5-10(6-4-9)14(16,17)18/h3-6,11-12H,7-8H2,1-2H3
InChIKeyBXCGLUMRMXXDSS-UHFFFAOYSA-N
MW276.73 g/mol
LogP4.90
Rot. Bonds3

About 1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene

1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene (PubChem CID 107003119) has the molecular formula C14H16ClF3 and a molecular weight of 276.73 g/mol. Its IUPAC name is 1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene
PubChem CID107003119
Molecular FormulaC14H16ClF3
Molecular Weight276.73 g/mol
Exact Mass276.09
IUPAC Name1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene
SMILESCC1(C)CC1C(Cl)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16ClF3/c1-13(2)8-11(13)12(15)7-9-3-5-10(6-4-9)14(16,17)18/h3-6,11-12H,7-8H2,1-2H3
InChIKeyBXCGLUMRMXXDSS-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 54.90
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-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene
CID 83149862
1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene
CID 63472261
1-[2-chloro-2-(2,2-dimethylcyclopentyl)ethyl]-4-fluorobenzene
CID 107183554
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 62607269
1-[2-chloro-2-(4-ethylphenyl)ethyl]-4-(trifluoromethyl)benzene
CID 63431717
1-(2-methyltellanylpropyl)-4-(trifluoromethyl)benzene
CID 23075300
1-[2-chloro-2-(2-fluorophenyl)ethyl]-4-(trifluoromethyl)benzene
CID 63543380
4-cyclopentyl-N-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine
CID 63528992
4-[1-fluoro-2-[4-(trifluoromethyl)phenyl]ethyl]piperidine
CID 112563753
dimethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]stibane
CID 87141209
2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile
CID 116996850
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene (CID 107003119) is 1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene is CC1(C)CC1C(Cl)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene?
The InChIKey is BXCGLUMRMXXDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3/c1-13(2)8-11(13)12(15)7-9-3-5-10(6-4-9)14(16,17)18/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of 1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene?
1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene has a molecular weight of 276.73 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 107003119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).