N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine

C13H14F4N4 — CID 66204268

IUPACN-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2ccc(F)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H14F4N4/c1-8(2)18-6-9-7-21(20-19-9)10-3-4-12(14)11(5-10)13(15,16)17/h3-5,7-8,18H,6H2,1-2H3
InChIKeyJVPAAHFWCHOGCH-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.92
Rot. Bonds4

About N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 66204268) has the molecular formula C13H14F4N4 and a molecular weight of 302.28 g/mol. Its IUPAC name is N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID66204268
Molecular FormulaC13H14F4N4
Molecular Weight302.28 g/mol
Exact Mass302.12
IUPAC NameN-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2ccc(F)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H14F4N4/c1-8(2)18-6-9-7-21(20-19-9)10-3-4-12(14)11(5-10)13(15,16)17/h3-5,7-8,18H,6H2,1-2H3
InChIKeyJVPAAHFWCHOGCH-UHFFFAOYSA-N
XLogP2.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66207273
N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205038
2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
CID 62399751
N-[[1-(3-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205643
N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
CID 66204688
(1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol
CID 175152325
N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine
CID 66206289
N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107623521
2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
CID 130309723
[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
CID 55029966
N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 103587741
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 66205668

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine (CID 66204268) is N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(-c2ccc(F)c(C(F)(F)F)c2)nn1.
What is the InChIKey of N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is JVPAAHFWCHOGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N4/c1-8(2)18-6-9-7-21(20-19-9)10-3-4-12(14)11(5-10)13(15,16)17/h3-5,7-8,18H,6H2,1-2H3.
What are the key properties of N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 302.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66204268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).