1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine

C13H13F4N3 — CID 115821547

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CC(N)c2ccc(F)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C13H13F4N3/c1-20-7-8(6-19-20)4-12(18)9-2-3-11(14)10(5-9)13(15,16)17/h2-3,5-7,12H,4,18H2,1H3
InChIKeyAVAIYQZBLGNLST-UHFFFAOYSA-N
MW287.26 g/mol
LogP2.82
Rot. Bonds3

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine

1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 115821547) has the molecular formula C13H13F4N3 and a molecular weight of 287.26 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID115821547
Molecular FormulaC13H13F4N3
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CC(N)c2ccc(F)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C13H13F4N3/c1-20-7-8(6-19-20)4-12(18)9-2-3-11(14)10(5-9)13(15,16)17/h2-3,5-7,12H,4,18H2,1H3
InChIKeyAVAIYQZBLGNLST-UHFFFAOYSA-N
XLogP2.82
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 62126805
1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 62125918
(1R)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
CID 131481827
1-(2,4-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 63086432
[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylpyrazol-4-yl)methanamine
CID 107288996
2-(1-methylpyrazol-4-yl)-1-pyrimidin-5-ylethanamine
CID 102923318
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171222157
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521
1-(4-fluoro-3-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103029968
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023677
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171202601
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171222184

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine (CID 115821547) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(CC(N)c2ccc(F)c(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is AVAIYQZBLGNLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3/c1-20-7-8(6-19-20)4-12(18)9-2-3-11(14)10(5-9)13(15,16)17/h2-3,5-7,12H,4,18H2,1H3.
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 287.26 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 115821547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).