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

C9H14F2N4 — CID 118643816

IUPAC(1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine
SMILESCc1nncn1C1C[C@H](N)CC(F)(F)C1
InChIInChI=1S/C9H14F2N4/c1-6-14-13-5-15(6)8-2-7(12)3-9(10,11)4-8/h5,7-8H,2-4,12H2,1H3/t7-,8?/m0/s1
InChIKeyKSGXBWCEIHXYAH-JAMMHHFISA-N
MW216.23 g/mol
LogP1.27
Rot. Bonds1

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

(1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine (PubChem CID 118643816) has the molecular formula C9H14F2N4 and a molecular weight of 216.23 g/mol. Its IUPAC name is (1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine
PubChem CID118643816
Molecular FormulaC9H14F2N4
Molecular Weight216.23 g/mol
Exact Mass216.12
IUPAC Name(1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine
SMILESCc1nncn1C1C[C@H](N)CC(F)(F)C1
InChIInChI=1S/C9H14F2N4/c1-6-14-13-5-15(6)8-2-7(12)3-9(10,11)4-8/h5,7-8H,2-4,12H2,1H3/t7-,8?/m0/s1
InChIKeyKSGXBWCEIHXYAH-JAMMHHFISA-N
XLogP1.27
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-ethyl-4H-1,2,4-triazol-4-yl)piperidine
CID 83282897
4-[3-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]piperidine
CID 52988033
4-[3-(1,1-Difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]piperidin
CID 59287293
(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine
CID 67490942
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
4-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]piperidine
CID 84037116
(1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 118643802
4-(4,4-Difluorocyclohexyl)-3-methyl-1,2,4-triazole
CID 146430978

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine?
The IUPAC name of (1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine (CID 118643816) is (1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine.
What is the SMILES notation for (1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine?
The canonical SMILES for (1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine is Cc1nncn1C1C[C@H](N)CC(F)(F)C1.
What is the InChIKey of (1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine?
The InChIKey is KSGXBWCEIHXYAH-JAMMHHFISA-N. The full InChI is InChI=1S/C9H14F2N4/c1-6-14-13-5-15(6)8-2-7(12)3-9(10,11)4-8/h5,7-8H,2-4,12H2,1H3/t7-,8?/m0/s1.
What are the key properties of (1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine?
(1S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine has a molecular weight of 216.23 g/mol, XLogP of 1.27, 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-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine is sourced from PubChem (CID 118643816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).