(3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine

C12H17F2N — CID 169114371

IUPAC(3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine
SMILESC[C@H]1CCC(C2=CCC(F)(F)CC2)=NC1
InChIInChI=1S/C12H17F2N/c1-9-2-3-11(15-8-9)10-4-6-12(13,14)7-5-10/h4,9H,2-3,5-8H2,1H3/t9-/m0/s1
InChIKeyCLHDWCLMHOYXMK-VIFPVBQESA-N
MW213.27 g/mol
LogP3.60
Rot. Bonds1

About (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine

(3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine (PubChem CID 169114371) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name(3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine
PubChem CID169114371
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name(3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine
SMILESC[C@H]1CCC(C2=CCC(F)(F)CC2)=NC1
InChIInChI=1S/C12H17F2N/c1-9-2-3-11(15-8-9)10-4-6-12(13,14)7-5-10/h4,9H,2-3,5-8H2,1H3/t9-/m0/s1
InChIKeyCLHDWCLMHOYXMK-VIFPVBQESA-N
XLogP3.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine?
The IUPAC name of (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine (CID 169114371) is (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine?
The canonical SMILES for (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine is C[C@H]1CCC(C2=CCC(F)(F)CC2)=NC1.
What is the InChIKey of (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine?
The InChIKey is CLHDWCLMHOYXMK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17F2N/c1-9-2-3-11(15-8-9)10-4-6-12(13,14)7-5-10/h4,9H,2-3,5-8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine?
(3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine has a molecular weight of 213.27 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 169114371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).