1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine

C13H13F4N3 — CID 78921126

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
SMILESCn1ccc(CNCc2ccc(F)cc2C(F)(F)F)n1
InChIInChI=1S/C13H13F4N3/c1-20-5-4-11(19-20)8-18-7-9-2-3-10(14)6-12(9)13(15,16)17/h2-6,18H,7-8H2,1H3
InChIKeyUDIIIYOJSVJYML-UHFFFAOYSA-N
MW287.26 g/mol
LogP2.87
Rot. Bonds4

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine

1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine (PubChem CID 78921126) has the molecular formula C13H13F4N3 and a molecular weight of 287.26 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
PubChem CID78921126
Molecular FormulaC13H13F4N3
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
SMILESCn1ccc(CNCc2ccc(F)cc2C(F)(F)F)n1
InChIInChI=1S/C13H13F4N3/c1-20-5-4-11(19-20)8-18-7-9-2-3-10(14)6-12(9)13(15,16)17/h2-6,18H,7-8H2,1H3
InChIKeyUDIIIYOJSVJYML-UHFFFAOYSA-N
XLogP2.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
CID 119110043
1-(4-fluorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19618962
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82882472
1-(1-methylpyrazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 78920807
N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920760
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanol
CID 82869567
N-[(2-fluorophenyl)methyl]-1-[4-fluoro-2-(trifluoromethyl)phenyl]methanamine
CID 112731308
N-[(1-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 19618959
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-methylpropan-2-ol
CID 78927299
N-[(5-fluoro-1-methylpyrazol-4-yl)methyl]-1-(1-methylpyrazol-3-yl)methanamine;hydrochloride
CID 171156647
2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol
CID 112607196
1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 78921852

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine (CID 78921126) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine is Cn1ccc(CNCc2ccc(F)cc2C(F)(F)F)n1.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
The InChIKey is UDIIIYOJSVJYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3/c1-20-5-4-11(19-20)8-18-7-9-2-3-10(14)6-12(9)13(15,16)17/h2-6,18H,7-8H2,1H3.
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine has a molecular weight of 287.26 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine is sourced from PubChem (CID 78921126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).