(1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine

C8H12F2N4 — CID 118643802

IUPAC(1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
SMILESN[C@H]1CC(n2cnnc2)CC(F)(F)C1
InChIInChI=1S/C8H12F2N4/c9-8(10)2-6(11)1-7(3-8)14-4-12-13-5-14/h4-7H,1-3,11H2/t6-,7?/m0/s1
InChIKeyFINKQDANJZZBIH-PKPIPKONSA-N
MW202.21 g/mol
LogP0.97
Rot. Bonds1

About (1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine

(1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine (PubChem CID 118643802) has the molecular formula C8H12F2N4 and a molecular weight of 202.21 g/mol. Its IUPAC name is (1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
PubChem CID118643802
Molecular FormulaC8H12F2N4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name(1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
SMILESN[C@H]1CC(n2cnnc2)CC(F)(F)C1
InChIInChI=1S/C8H12F2N4/c9-8(10)2-6(11)1-7(3-8)14-4-12-13-5-14/h4-7H,1-3,11H2/t6-,7?/m0/s1
InChIKeyFINKQDANJZZBIH-PKPIPKONSA-N
XLogP0.97
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 67491054
cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine
CID 67491151
cis-(1R,5S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 67491339
3,3-Difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 77301762
3,3-Difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 77301904
(1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 118643816
3-Fluoro-4-(1,2,4-triazol-4-yl)piperidine
CID 124189140
cis-(1R,5S)-3,3-difluoro-N-methyl-5-(1,2,4-triazol-4-ylmethyl)cyclohexan-1-amine
CID 144119520
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 112078713
3-Chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole
CID 130848569
1-(4,4-Difluorocyclohexyl)-1,2,4-triazol-3-amine
CID 130979682
1-(2,2-Difluorocyclohexyl)-1,2,4-triazol-3-amine
CID 131000634

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine?
The IUPAC name of (1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine (CID 118643802) is (1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine.
What is the SMILES notation for (1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine?
The canonical SMILES for (1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine is N[C@H]1CC(n2cnnc2)CC(F)(F)C1.
What is the InChIKey of (1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine?
The InChIKey is FINKQDANJZZBIH-PKPIPKONSA-N. The full InChI is InChI=1S/C8H12F2N4/c9-8(10)2-6(11)1-7(3-8)14-4-12-13-5-14/h4-7H,1-3,11H2/t6-,7?/m0/s1.
What are the key properties of (1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine?
(1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine has a molecular weight of 202.21 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine is sourced from PubChem (CID 118643802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).