1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane

C12H20ClF3 — CID 140810116

IUPAC1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane
SMILESCC(C)C(CC(F)(F)F)C1CCCCC1Cl
InChIInChI=1S/C12H20ClF3/c1-8(2)10(7-12(14,15)16)9-5-3-4-6-11(9)13/h8-11H,3-7H2,1-2H3
InChIKeyRUGWAPJHCWJBJF-UHFFFAOYSA-N
MW256.74 g/mol
LogP5.01
Rot. Bonds3

About 1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane

1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane (PubChem CID 140810116) has the molecular formula C12H20ClF3 and a molecular weight of 256.74 g/mol. Its IUPAC name is 1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane.

Molecular Properties

Compound Name1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane
PubChem CID140810116
Molecular FormulaC12H20ClF3
Molecular Weight256.74 g/mol
Exact Mass256.12
IUPAC Name1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane
SMILESCC(C)C(CC(F)(F)F)C1CCCCC1Cl
InChIInChI=1S/C12H20ClF3/c1-8(2)10(7-12(14,15)16)9-5-3-4-6-11(9)13/h8-11H,3-7H2,1-2H3
InChIKeyRUGWAPJHCWJBJF-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.74
LogP ≤ 55.01
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-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane?
The IUPAC name of 1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane (CID 140810116) is 1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane.
What is the SMILES notation for 1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane?
The canonical SMILES for 1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane is CC(C)C(CC(F)(F)F)C1CCCCC1Cl.
What is the InChIKey of 1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane?
The InChIKey is RUGWAPJHCWJBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClF3/c1-8(2)10(7-12(14,15)16)9-5-3-4-6-11(9)13/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane?
1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane has a molecular weight of 256.74 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1,1,1-trifluoro-4-methylpentan-3-yl)cyclohexane is sourced from PubChem (CID 140810116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).