1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane

C20H34F4 — CID 88850023

IUPAC1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane
SMILESCCCC(C)CCCC1CCC(C2CC(F)C(F)C(F)C2)C(F)C1
InChIInChI=1S/C20H34F4/c1-3-5-13(2)6-4-7-14-8-9-16(17(21)10-14)15-11-18(22)20(24)19(23)12-15/h13-20H,3-12H2,1-2H3
InChIKeyAMKQZPDXFUALGJ-UHFFFAOYSA-N
MW350.48 g/mol
LogP6.77
Rot. Bonds7

About 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane

1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane (PubChem CID 88850023) has the molecular formula C20H34F4 and a molecular weight of 350.48 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane
PubChem CID88850023
Molecular FormulaC20H34F4
Molecular Weight350.48 g/mol
Exact Mass350.26
IUPAC Name1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane
SMILESCCCC(C)CCCC1CCC(C2CC(F)C(F)C(F)C2)C(F)C1
InChIInChI=1S/C20H34F4/c1-3-5-13(2)6-4-7-14-8-9-16(17(21)10-14)15-11-18(22)20(24)19(23)12-15/h13-20H,3-12H2,1-2H3
InChIKeyAMKQZPDXFUALGJ-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-fluoro-1-(4-methylcyclohexyl)-4-(4-methylhexyl)cyclohexane
CID 142988239
1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane
CID 90137028
5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
CID 126515035
5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane
CID 88960394
1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane
CID 140706991
3-[4-[4-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propan-1-ol
CID 88928391
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane
CID 145066022
(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437163
1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437161
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane
CID 142900014
5-(2,3-difluoro-4-methoxycyclohexyl)-2-(4-methylheptyl)oxane
CID 118592240

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane?
The IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane (CID 88850023) is 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane is CCCC(C)CCCC1CCC(C2CC(F)C(F)C(F)C2)C(F)C1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane?
The InChIKey is AMKQZPDXFUALGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F4/c1-3-5-13(2)6-4-7-14-8-9-16(17(21)10-14)15-11-18(22)20(24)19(23)12-15/h13-20H,3-12H2,1-2H3.
What are the key properties of 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane?
1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane has a molecular weight of 350.48 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 88850023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).