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

C11H17F3N4 — CID 99606388

IUPACcis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
SMILESCn1ncnc1CN[C@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C11H17F3N4/c1-18-10(16-7-17-18)6-15-9-5-3-2-4-8(9)11(12,13)14/h7-9,15H,2-6H2,1H3/t8-,9+/m1/s1
InChIKeyXMURBYMZAPTYDP-BDAKNGLRSA-N
MW262.28 g/mol
LogP2.03
Rot. Bonds3

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

cis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 99606388) has the molecular formula C11H17F3N4 and a molecular weight of 262.28 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
PubChem CID99606388
Molecular FormulaC11H17F3N4
Molecular Weight262.28 g/mol
Exact Mass262.14
IUPAC Namecis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
SMILESCn1ncnc1CN[C@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C11H17F3N4/c1-18-10(16-7-17-18)6-15-9-5-3-2-4-8(9)11(12,13)14/h7-9,15H,2-6H2,1H3/t8-,9+/m1/s1
InChIKeyXMURBYMZAPTYDP-BDAKNGLRSA-N
XLogP2.03
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of cis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine (CID 99606388) is cis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for cis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine is Cn1ncnc1CN[C@H]1CCCC[C@H]1C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is XMURBYMZAPTYDP-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H17F3N4/c1-18-10(16-7-17-18)6-15-9-5-3-2-4-8(9)11(12,13)14/h7-9,15H,2-6H2,1H3/t8-,9+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
cis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 262.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 99606388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).