1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane

C14H26ClF — CID 90137028

IUPAC1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane
SMILESCCCC(C)CCCC1CCC(Cl)C(F)C1
InChIInChI=1S/C14H26ClF/c1-3-5-11(2)6-4-7-12-8-9-13(15)14(16)10-12/h11-14H,3-10H2,1-2H3
InChIKeyPZNPYHGGZPYMON-UHFFFAOYSA-N
MW248.81 g/mol
LogP5.34
Rot. Bonds6

About 1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane

1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane (PubChem CID 90137028) has the molecular formula C14H26ClF and a molecular weight of 248.81 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane
PubChem CID90137028
Molecular FormulaC14H26ClF
Molecular Weight248.81 g/mol
Exact Mass248.17
IUPAC Name1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane
SMILESCCCC(C)CCCC1CCC(Cl)C(F)C1
InChIInChI=1S/C14H26ClF/c1-3-5-11(2)6-4-7-12-8-9-13(15)14(16)10-12/h11-14H,3-10H2,1-2H3
InChIKeyPZNPYHGGZPYMON-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.81
LogP ≤ 55.34
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

1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane
CID 88850023
2-fluoro-1-(4-methylcyclohexyl)-4-(4-methylhexyl)cyclohexane
CID 142988239
5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
CID 126515035
1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane
CID 145066022
3-chloro-2-fluoro-1-methoxy-4-(4-methylheptyl)cyclohexane
CID 122432954
(7-methyl-3-propylundecyl)cyclopropane
CID 123743915
1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane
CID 169000947
7-methylnonylcyclopropane
CID 123906260
1-methyl-3-(3-methylhexyl)cyclobutane
CID 90803912
1-(4-butyloctyl)-3-methylcyclopentane
CID 123934919
1-butyl-2-(9-methyldodecyl)cyclopropane
CID 123448389
4-methylheptane
CID 11512

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane?
The IUPAC name of 1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane (CID 90137028) is 1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane.
What is the SMILES notation for 1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane?
The canonical SMILES for 1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane is CCCC(C)CCCC1CCC(Cl)C(F)C1.
What is the InChIKey of 1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane?
The InChIKey is PZNPYHGGZPYMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClF/c1-3-5-11(2)6-4-7-12-8-9-13(15)14(16)10-12/h11-14H,3-10H2,1-2H3.
What are the key properties of 1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane?
1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane has a molecular weight of 248.81 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane is sourced from PubChem (CID 90137028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).