cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine

C9H13F3N4 — CID 67491151

IUPACcis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine
SMILESN[C@H]1CCC[C@@H](n2cnnc2C(F)(F)F)C1
InChIInChI=1S/C9H13F3N4/c10-9(11,12)8-15-14-5-16(8)7-3-1-2-6(13)4-7/h5-7H,1-4,13H2/t6-,7+/m0/s1
InChIKeyFXDPPQKYYVBNLF-NKWVEPMBSA-N
MW234.22 g/mol
LogP1.74
Rot. Bonds1

About cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine

cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine (PubChem CID 67491151) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine
PubChem CID67491151
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Namecis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine
SMILESN[C@H]1CCC[C@@H](n2cnnc2C(F)(F)F)C1
InChIInChI=1S/C9H13F3N4/c10-9(11,12)8-15-14-5-16(8)7-3-1-2-6(13)4-7/h5-7H,1-4,13H2/t6-,7+/m0/s1
InChIKeyFXDPPQKYYVBNLF-NKWVEPMBSA-N
XLogP1.74
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine?
The IUPAC name of cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine (CID 67491151) is cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine is N[C@H]1CCC[C@@H](n2cnnc2C(F)(F)F)C1.
What is the InChIKey of cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine?
The InChIKey is FXDPPQKYYVBNLF-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H13F3N4/c10-9(11,12)8-15-14-5-16(8)7-3-1-2-6(13)4-7/h5-7H,1-4,13H2/t6-,7+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine?
cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine has a molecular weight of 234.22 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine is sourced from PubChem (CID 67491151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).