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

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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).