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

C10H18ClF — CID 155383401

IUPAC4-tert-butyl-2-chloro-1-fluorocyclohexane
SMILESCC(C)(C)C1CCC(F)C(Cl)C1
InChIInChI=1S/C10H18ClF/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-9H,4-6H2,1-3H3
InChIKeyMGURHDXHCIUSHG-UHFFFAOYSA-N
MW192.70 g/mol
LogP3.78
Rot. Bonds

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

4-tert-butyl-2-chloro-1-fluorocyclohexane (PubChem CID 155383401) has the molecular formula C10H18ClF and a molecular weight of 192.70 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-1-fluorocyclohexane.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-1-fluorocyclohexane
PubChem CID155383401
Molecular FormulaC10H18ClF
Molecular Weight192.70 g/mol
Exact Mass192.11
IUPAC Name4-tert-butyl-2-chloro-1-fluorocyclohexane
SMILESCC(C)(C)C1CCC(F)C(Cl)C1
InChIInChI=1S/C10H18ClF/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-9H,4-6H2,1-3H3
InChIKeyMGURHDXHCIUSHG-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 4-tert-butyl-2-chloro-1-fluorocyclohexane?
The IUPAC name of 4-tert-butyl-2-chloro-1-fluorocyclohexane (CID 155383401) is 4-tert-butyl-2-chloro-1-fluorocyclohexane.
What is the SMILES notation for 4-tert-butyl-2-chloro-1-fluorocyclohexane?
The canonical SMILES for 4-tert-butyl-2-chloro-1-fluorocyclohexane is CC(C)(C)C1CCC(F)C(Cl)C1.
What is the InChIKey of 4-tert-butyl-2-chloro-1-fluorocyclohexane?
The InChIKey is MGURHDXHCIUSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClF/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-2-chloro-1-fluorocyclohexane?
4-tert-butyl-2-chloro-1-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 4-tert-butyl-2-chloro-1-fluorocyclohexane is sourced from PubChem (CID 155383401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).