3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane

C10H18ClF — CID 140573422

IUPAC3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(F)C(C)C1Cl
InChIInChI=1S/C10H18ClF/c1-6(2)8-4-5-9(12)7(3)10(8)11/h6-10H,4-5H2,1-3H3
InChIKeyQMTSMTDOMUKDQB-UHFFFAOYSA-N
MW192.70 g/mol
LogP3.63
Rot. Bonds1

About 3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane

3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane (PubChem CID 140573422) has the molecular formula C10H18ClF and a molecular weight of 192.70 g/mol. Its IUPAC name is 3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Name3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane
PubChem CID140573422
Molecular FormulaC10H18ClF
Molecular Weight192.70 g/mol
Exact Mass192.11
IUPAC Name3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(F)C(C)C1Cl
InChIInChI=1S/C10H18ClF/c1-6(2)8-4-5-9(12)7(3)10(8)11/h6-10H,4-5H2,1-3H3
InChIKeyQMTSMTDOMUKDQB-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.70
LogP ≤ 53.63
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 3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane?
The IUPAC name of 3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane (CID 140573422) is 3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane.
What is the SMILES notation for 3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane?
The canonical SMILES for 3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane is CC(C)C1CCC(F)C(C)C1Cl.
What is the InChIKey of 3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane?
The InChIKey is QMTSMTDOMUKDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClF/c1-6(2)8-4-5-9(12)7(3)10(8)11/h6-10H,4-5H2,1-3H3.
What are the key properties of 3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane?
3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane has a molecular weight of 192.70 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-fluoro-2-methyl-4-propan-2-ylcyclohexane is sourced from PubChem (CID 140573422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).