[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine

C11H10F4N4 — CID 114688634

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine
SMILESCn1nncc1C(N)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H10F4N4/c1-19-8(5-17-18-19)10(16)6-3-2-4-7(9(6)12)11(13,14)15/h2-5,10H,16H2,1H3
InChIKeyCCSVAPJIKVGUPH-UHFFFAOYSA-N
MW274.22 g/mol
LogP2.02
Rot. Bonds2

About [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine

[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine (PubChem CID 114688634) has the molecular formula C11H10F4N4 and a molecular weight of 274.22 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine
PubChem CID114688634
Molecular FormulaC11H10F4N4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine
SMILESCn1nncc1C(N)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H10F4N4/c1-19-8(5-17-18-19)10(16)6-3-2-4-7(9(6)12)11(13,14)15/h2-5,10H,16H2,1H3
InChIKeyCCSVAPJIKVGUPH-UHFFFAOYSA-N
XLogP2.02
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)-(3-methyltriazol-4-yl)methanamine
CID 114687461
(2,3-difluorophenyl)-(3-propyltriazol-4-yl)methanamine
CID 105038745
(2-bromo-6-fluorophenyl)-(3-methyltriazol-4-yl)methanamine
CID 114886665
(3-ethyl-1-methylpyrazol-5-yl)-[2-(trifluoromethyl)phenyl]methanamine
CID 105145412
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 171242278
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 118021056
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131342420
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine
CID 171227373
4,4,4-trifluoro-1-(3-methyltriazol-4-yl)butan-1-amine
CID 114688588
(3,4-difluorophenyl)-(3-methyltriazol-4-yl)methanamine
CID 114686969
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171227374
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171227402

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine (CID 114688634) is [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine is Cn1nncc1C(N)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine?
The InChIKey is CCSVAPJIKVGUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N4/c1-19-8(5-17-18-19)10(16)6-3-2-4-7(9(6)12)11(13,14)15/h2-5,10H,16H2,1H3.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine?
[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine has a molecular weight of 274.22 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methyltriazol-4-yl)methanamine is sourced from PubChem (CID 114688634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).