1-tert-butyl-4-chloro-2,5-difluorocyclohexane

C10H17ClF2 — CID 166561588

IUPAC1-tert-butyl-4-chloro-2,5-difluorocyclohexane
SMILESCC(C)(C)C1CC(F)C(Cl)CC1F
InChIInChI=1S/C10H17ClF2/c1-10(2,3)6-4-9(13)7(11)5-8(6)12/h6-9H,4-5H2,1-3H3
InChIKeyQVKIIPJDLRFYIM-UHFFFAOYSA-N
MW210.69 g/mol
LogP3.73
Rot. Bonds

About 1-tert-butyl-4-chloro-2,5-difluorocyclohexane

1-tert-butyl-4-chloro-2,5-difluorocyclohexane (PubChem CID 166561588) has the molecular formula C10H17ClF2 and a molecular weight of 210.69 g/mol. Its IUPAC name is 1-tert-butyl-4-chloro-2,5-difluorocyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-chloro-2,5-difluorocyclohexane
PubChem CID166561588
Molecular FormulaC10H17ClF2
Molecular Weight210.69 g/mol
Exact Mass210.10
IUPAC Name1-tert-butyl-4-chloro-2,5-difluorocyclohexane
SMILESCC(C)(C)C1CC(F)C(Cl)CC1F
InChIInChI=1S/C10H17ClF2/c1-10(2,3)6-4-9(13)7(11)5-8(6)12/h6-9H,4-5H2,1-3H3
InChIKeyQVKIIPJDLRFYIM-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-tert-Butyl-4-chlorocyclohexane
CID 3017305
1-Chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane
CID 58151031
1-(4-Chlorocyclohexyl)-2-fluoro-4-methylcyclohexane
CID 66829196
1-Chloro-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane
CID 68013971
2-Chloro-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
CID 68381888
2-Chloro-4-(1,2-diethylcyclopropyl)-1-fluorocyclohexane
CID 89380518
1-chloro-4-[1-[(4R)-7-fluoro-2,4,7-trimethyloctyl]cyclopropyl]cyclohexane
CID 89729236
1-chloro-4-[1-[(2R,4R)-7-fluoro-2,4,7-trimethyloctyl]cyclopropyl]cyclohexane
CID 89729301
1-Chloro-2-fluoro-4-(4-methylheptyl)cyclohexane
CID 90137028
1-Chloro-2-(4,4,4-trifluorobutan-2-yl)cyclohexane
CID 117805595
1-Chloro-2-fluoro-4-(2-fluorocyclohexyl)cyclohexane
CID 126551700
1-(4-Chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane
CID 126554882

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chloro-2,5-difluorocyclohexane?
The IUPAC name of 1-tert-butyl-4-chloro-2,5-difluorocyclohexane (CID 166561588) is 1-tert-butyl-4-chloro-2,5-difluorocyclohexane.
What is the SMILES notation for 1-tert-butyl-4-chloro-2,5-difluorocyclohexane?
The canonical SMILES for 1-tert-butyl-4-chloro-2,5-difluorocyclohexane is CC(C)(C)C1CC(F)C(Cl)CC1F.
What is the InChIKey of 1-tert-butyl-4-chloro-2,5-difluorocyclohexane?
The InChIKey is QVKIIPJDLRFYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClF2/c1-10(2,3)6-4-9(13)7(11)5-8(6)12/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-tert-butyl-4-chloro-2,5-difluorocyclohexane?
1-tert-butyl-4-chloro-2,5-difluorocyclohexane has a molecular weight of 210.69 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chloro-2,5-difluorocyclohexane is sourced from PubChem (CID 166561588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).