(4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene

C13H18F4 — CID 90136891

IUPAC(4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene
SMILESC[C@H]1CCC(C2CC(F)C(F)C(F)C2)=C(F)C1
InChIInChI=1S/C13H18F4/c1-7-2-3-9(10(14)4-7)8-5-11(15)13(17)12(16)6-8/h7-8,11-13H,2-6H2,1H3/t7-,8?,11?,12?,13?/m0/s1
InChIKeyALGYWQSNFCGRCU-CTUZHOQVSA-N
MW250.28 g/mol
LogP4.45
Rot. Bonds1

About (4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene

(4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene (PubChem CID 90136891) has the molecular formula C13H18F4 and a molecular weight of 250.28 g/mol. Its IUPAC name is (4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene.

Molecular Properties

Compound Name(4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene
PubChem CID90136891
Molecular FormulaC13H18F4
Molecular Weight250.28 g/mol
Exact Mass250.13
IUPAC Name(4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene
SMILESC[C@H]1CCC(C2CC(F)C(F)C(F)C2)=C(F)C1
InChIInChI=1S/C13H18F4/c1-7-2-3-9(10(14)4-7)8-5-11(15)13(17)12(16)6-8/h7-8,11-13H,2-6H2,1H3/t7-,8?,11?,12?,13?/m0/s1
InChIKeyALGYWQSNFCGRCU-CTUZHOQVSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene?
The IUPAC name of (4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene (CID 90136891) is (4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene.
What is the SMILES notation for (4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene?
The canonical SMILES for (4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene is C[C@H]1CCC(C2CC(F)C(F)C(F)C2)=C(F)C1.
What is the InChIKey of (4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene?
The InChIKey is ALGYWQSNFCGRCU-CTUZHOQVSA-N. The full InChI is InChI=1S/C13H18F4/c1-7-2-3-9(10(14)4-7)8-5-11(15)13(17)12(16)6-8/h7-8,11-13H,2-6H2,1H3/t7-,8?,11?,12?,13?/m0/s1.
What are the key properties of (4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene?
(4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene has a molecular weight of 250.28 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-fluoro-4-methyl-1-(3,4,5-trifluorocyclohexyl)cyclohexene is sourced from PubChem (CID 90136891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).