1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane

C11H18ClF3 — CID 83050723

IUPAC1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane
SMILESCCCC(Cl)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H18ClF3/c1-2-4-10(12)8-5-3-6-9(7-8)11(13,14)15/h8-10H,2-7H2,1H3
InChIKeyKYYMKXWSRHCENO-UHFFFAOYSA-N
MW242.71 g/mol
LogP4.76
Rot. Bonds3

About 1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane

1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane (PubChem CID 83050723) has the molecular formula C11H18ClF3 and a molecular weight of 242.71 g/mol. Its IUPAC name is 1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane
PubChem CID83050723
Molecular FormulaC11H18ClF3
Molecular Weight242.71 g/mol
Exact Mass242.10
IUPAC Name1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane
SMILESCCCC(Cl)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H18ClF3/c1-2-4-10(12)8-5-3-6-9(7-8)11(13,14)15/h8-10H,2-7H2,1H3
InChIKeyKYYMKXWSRHCENO-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 54.76
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 1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane (CID 83050723) is 1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane is CCCC(Cl)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane?
The InChIKey is KYYMKXWSRHCENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClF3/c1-2-4-10(12)8-5-3-6-9(7-8)11(13,14)15/h8-10H,2-7H2,1H3.
What are the key properties of 1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane?
1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane has a molecular weight of 242.71 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorobutyl)-3-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 83050723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).