1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine

C12H12F4N4 — CID 79507777

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H12F4N4/c1-6(2)10-11(17)18-19-20(10)9-5-7(12(14,15)16)3-4-8(9)13/h3-6H,17H2,1-2H3
InChIKeyXHICEKCXBOGGBE-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.13
Rot. Bonds2

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine

1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine (PubChem CID 79507777) has the molecular formula C12H12F4N4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine
PubChem CID79507777
Molecular FormulaC12H12F4N4
Molecular Weight288.25 g/mol
Exact Mass288.10
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H12F4N4/c1-6(2)10-11(17)18-19-20(10)9-5-7(12(14,15)16)3-4-8(9)13/h3-6H,17H2,1-2H3
InChIKeyXHICEKCXBOGGBE-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 ≤ 500288.25
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine (CID 79507777) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine is CC(C)c1c(N)nnn1-c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine?
The InChIKey is XHICEKCXBOGGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N4/c1-6(2)10-11(17)18-19-20(10)9-5-7(12(14,15)16)3-4-8(9)13/h3-6H,17H2,1-2H3.
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine has a molecular weight of 288.25 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 1-[2-fluoro-5-(trifluoromethyl)phenyl]-5-propan-2-yltriazol-4-amine is sourced from PubChem (CID 79507777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).