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

C14H23F3N4 — CID 86801077

IUPACN-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine
SMILESCC(C)Cn1ncnc1CNC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H23F3N4/c1-10(2)8-21-13(19-9-20-21)7-18-12-6-4-3-5-11(12)14(15,16)17/h9-12,18H,3-8H2,1-2H3
InChIKeyYBKBBHISSVQQFZ-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.14
Rot. Bonds5

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

N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 86801077) has the molecular formula C14H23F3N4 and a molecular weight of 304.36 g/mol. Its IUPAC name is N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine
PubChem CID86801077
Molecular FormulaC14H23F3N4
Molecular Weight304.36 g/mol
Exact Mass304.19
IUPAC NameN-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine
SMILESCC(C)Cn1ncnc1CNC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H23F3N4/c1-10(2)8-21-13(19-9-20-21)7-18-12-6-4-3-5-11(12)14(15,16)17/h9-12,18H,3-8H2,1-2H3
InChIKeyYBKBBHISSVQQFZ-UHFFFAOYSA-N
XLogP3.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine (CID 86801077) is N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine is CC(C)Cn1ncnc1CNC1CCCCC1C(F)(F)F.
What is the InChIKey of N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is YBKBBHISSVQQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4/c1-10(2)8-21-13(19-9-20-21)7-18-12-6-4-3-5-11(12)14(15,16)17/h9-12,18H,3-8H2,1-2H3.
What are the key properties of N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 304.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 86801077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).