1-tert-butyl-2-chloro-4-fluorocyclohexane

C10H18ClF — CID 166561482

IUPAC1-tert-butyl-2-chloro-4-fluorocyclohexane
SMILESCC(C)(C)C1CCC(F)CC1Cl
InChIInChI=1S/C10H18ClF/c1-10(2,3)8-5-4-7(12)6-9(8)11/h7-9H,4-6H2,1-3H3
InChIKeyZNKNVPKXHXTYJC-UHFFFAOYSA-N
MW192.70 g/mol
LogP3.78
Rot. Bonds

About 1-tert-butyl-2-chloro-4-fluorocyclohexane

1-tert-butyl-2-chloro-4-fluorocyclohexane (PubChem CID 166561482) has the molecular formula C10H18ClF and a molecular weight of 192.70 g/mol. Its IUPAC name is 1-tert-butyl-2-chloro-4-fluorocyclohexane.

Molecular Properties

Compound Name1-tert-butyl-2-chloro-4-fluorocyclohexane
PubChem CID166561482
Molecular FormulaC10H18ClF
Molecular Weight192.70 g/mol
Exact Mass192.11
IUPAC Name1-tert-butyl-2-chloro-4-fluorocyclohexane
SMILESCC(C)(C)C1CCC(F)CC1Cl
InChIInChI=1S/C10H18ClF/c1-10(2,3)8-5-4-7(12)6-9(8)11/h7-9H,4-6H2,1-3H3
InChIKeyZNKNVPKXHXTYJC-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.70
LogP ≤ 53.78
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-tert-butyl-2-chloro-4-fluorocyclohexane?
The IUPAC name of 1-tert-butyl-2-chloro-4-fluorocyclohexane (CID 166561482) is 1-tert-butyl-2-chloro-4-fluorocyclohexane.
What is the SMILES notation for 1-tert-butyl-2-chloro-4-fluorocyclohexane?
The canonical SMILES for 1-tert-butyl-2-chloro-4-fluorocyclohexane is CC(C)(C)C1CCC(F)CC1Cl.
What is the InChIKey of 1-tert-butyl-2-chloro-4-fluorocyclohexane?
The InChIKey is ZNKNVPKXHXTYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClF/c1-10(2,3)8-5-4-7(12)6-9(8)11/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-2-chloro-4-fluorocyclohexane?
1-tert-butyl-2-chloro-4-fluorocyclohexane has a molecular weight of 192.70 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-chloro-4-fluorocyclohexane is sourced from PubChem (CID 166561482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).