[3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine

C12H11F4N3 — CID 170765642

IUPAC[3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine
SMILESNCc1cc(F)cc(-c2cnn(CC(F)(F)F)c2)c1
InChIInChI=1S/C12H11F4N3/c13-11-2-8(4-17)1-9(3-11)10-5-18-19(6-10)7-12(14,15)16/h1-3,5-6H,4,7,17H2
InChIKeyBKMJOPPFPJGEIS-UHFFFAOYSA-N
MW273.23 g/mol
LogP2.71
Rot. Bonds3

About [3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine

[3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine (PubChem CID 170765642) has the molecular formula C12H11F4N3 and a molecular weight of 273.23 g/mol. Its IUPAC name is [3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine
PubChem CID170765642
Molecular FormulaC12H11F4N3
Molecular Weight273.23 g/mol
Exact Mass273.09
IUPAC Name[3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine
SMILESNCc1cc(F)cc(-c2cnn(CC(F)(F)F)c2)c1
InChIInChI=1S/C12H11F4N3/c13-11-2-8(4-17)1-9(3-11)10-5-18-19(6-10)7-12(14,15)16/h1-3,5-6H,4,7,17H2
InChIKeyBKMJOPPFPJGEIS-UHFFFAOYSA-N
XLogP2.71
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzonitrile
CID 170765694
[3-(1-cyclopropylpyrazol-4-yl)-5-fluorophenyl]methanamine
CID 139327240
3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline
CID 171394091
[3-fluoro-5-[1-(1-methylpyrazol-4-yl)pyrazol-4-yl]phenyl]methanamine
CID 170765723
6-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinoline
CID 166395277
[2-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanol
CID 164885241
[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanamine
CID 118008047
3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile
CID 172989985
2-(difluoromethoxy)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]aniline
CID 171384969
4-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 121207449
[3-[1-(4-bromo-2-methylsulfonylphenyl)pyrazol-4-yl]-5-fluorophenyl]methanamine
CID 170765757
6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine
CID 86707162

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine?
The IUPAC name of [3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine (CID 170765642) is [3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine.
What is the SMILES notation for [3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine?
The canonical SMILES for [3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine is NCc1cc(F)cc(-c2cnn(CC(F)(F)F)c2)c1.
What is the InChIKey of [3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine?
The InChIKey is BKMJOPPFPJGEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3/c13-11-2-8(4-17)1-9(3-11)10-5-18-19(6-10)7-12(14,15)16/h1-3,5-6H,4,7,17H2.
What are the key properties of [3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine?
[3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine has a molecular weight of 273.23 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methanamine is sourced from PubChem (CID 170765642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).