2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine

C12H12ClF3N4 — CID 116700797

IUPAC2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cn(-c2cc(Cl)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H12ClF3N4/c1-11(2,17)10-6-20(19-18-10)9-4-7(12(14,15)16)3-8(13)5-9/h3-6H,17H2,1-2H3
InChIKeyZEGIJOHIMPJMMG-UHFFFAOYSA-N
MW304.70 g/mol
LogP3.13
Rot. Bonds2

About 2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine

2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine (PubChem CID 116700797) has the molecular formula C12H12ClF3N4 and a molecular weight of 304.70 g/mol. Its IUPAC name is 2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
PubChem CID116700797
Molecular FormulaC12H12ClF3N4
Molecular Weight304.70 g/mol
Exact Mass304.07
IUPAC Name2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cn(-c2cc(Cl)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H12ClF3N4/c1-11(2,17)10-6-20(19-18-10)9-4-7(12(14,15)16)3-8(13)5-9/h3-6H,17H2,1-2H3
InChIKeyZEGIJOHIMPJMMG-UHFFFAOYSA-N
XLogP3.13
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3,4-dichlorophenyl)triazol-4-yl]propan-2-amine
CID 63998520
2-(1-phenyltriazol-4-yl)propan-2-amine
CID 63997710
2-[1-(5-chloro-2-methylphenyl)triazol-4-yl]propan-2-amine
CID 63996897
2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine
CID 63997912
2-[1-[4-bromo-2-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
CID 63998524
2-[1-(4-ethylphenyl)triazol-4-yl]propan-2-amine
CID 63998100
2-[1-(3-methoxyphenyl)triazol-4-yl]propan-2-amine
CID 63997508
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405
1-[3-chloro-5-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 116700364
2-[1-(4-bromo-2-methylphenyl)triazol-4-yl]propan-2-amine
CID 81289826
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
4-tert-butyl-1-(4-tert-butylphenyl)triazole
CID 162480796

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine?
The IUPAC name of 2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine (CID 116700797) is 2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine?
The canonical SMILES for 2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine is CC(C)(N)c1cn(-c2cc(Cl)cc(C(F)(F)F)c2)nn1.
What is the InChIKey of 2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine?
The InChIKey is ZEGIJOHIMPJMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4/c1-11(2,17)10-6-20(19-18-10)9-4-7(12(14,15)16)3-8(13)5-9/h3-6H,17H2,1-2H3.
What are the key properties of 2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine?
2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine has a molecular weight of 304.70 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine is sourced from PubChem (CID 116700797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).