1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene

C14H16ClF3 — CID 83149862

IUPAC1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene
SMILESCC(C(Cl)Cc1ccc(C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C14H16ClF3/c1-9(11-4-5-11)13(15)8-10-2-6-12(7-3-10)14(16,17)18/h2-3,6-7,9,11,13H,4-5,8H2,1H3
InChIKeyBOCVWDUHCJJUBG-UHFFFAOYSA-N
MW276.73 g/mol
LogP4.90
Rot. Bonds4

About 1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene

1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene (PubChem CID 83149862) has the molecular formula C14H16ClF3 and a molecular weight of 276.73 g/mol. Its IUPAC name is 1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene
PubChem CID83149862
Molecular FormulaC14H16ClF3
Molecular Weight276.73 g/mol
Exact Mass276.09
IUPAC Name1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene
SMILESCC(C(Cl)Cc1ccc(C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C14H16ClF3/c1-9(11-4-5-11)13(15)8-10-2-6-12(7-3-10)14(16,17)18/h2-3,6-7,9,11,13H,4-5,8H2,1H3
InChIKeyBOCVWDUHCJJUBG-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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

4-(2-chloro-3-cyclopropylbutyl)pyridine
CID 83152471
1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene
CID 63472261
1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene
CID 107003119
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 62607269
1-cyclohexyl-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 63520008
1-(3-ethylcyclopentyl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 65410943
1-[2-cyclohexyl-2-(4-propylcyclohexyl)ethyl]-4-(trifluoromethyl)benzene
CID 150463835
1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene
CID 55224852
1-(2-methyltellanylpropyl)-4-(trifluoromethyl)benzene
CID 23075300
dimethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]stibane
CID 87141209
4-cyclopentyl-N-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-amine
CID 63528992
1-cyclobutyl-N-methyl-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 115863531

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene (CID 83149862) is 1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene is CC(C(Cl)Cc1ccc(C(F)(F)F)cc1)C1CC1.
What is the InChIKey of 1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene?
The InChIKey is BOCVWDUHCJJUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3/c1-9(11-4-5-11)13(15)8-10-2-6-12(7-3-10)14(16,17)18/h2-3,6-7,9,11,13H,4-5,8H2,1H3.
What are the key properties of 1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene?
1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene has a molecular weight of 276.73 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 83149862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).