N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine

C13H13F4N3 — CID 82882472

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine
SMILESCn1ccc(CNCc2cc(F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H13F4N3/c1-20-3-2-12(19-20)8-18-7-9-4-10(13(15,16)17)6-11(14)5-9/h2-6,18H,7-8H2,1H3
InChIKeyRQECLNPYQVERLF-UHFFFAOYSA-N
MW287.26 g/mol
LogP2.87
Rot. Bonds4

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine (PubChem CID 82882472) has the molecular formula C13H13F4N3 and a molecular weight of 287.26 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine
PubChem CID82882472
Molecular FormulaC13H13F4N3
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine
SMILESCn1ccc(CNCc2cc(F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H13F4N3/c1-20-3-2-12(19-20)8-18-7-9-4-10(13(15,16)17)6-11(14)5-9/h2-6,18H,7-8H2,1H3
InChIKeyRQECLNPYQVERLF-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

N-[(1-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 19618959
1-(4-fluorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19618962
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylpyrazol-3-yl)methanamine
CID 115282762
1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78921126
N-[(3,5-difluorophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine
CID 122168020
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 115350611
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106415122
1-(3-fluorophenyl)-N-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]methanamine
CID 143794091
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83306725
3-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol
CID 19627468
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3,5-trimethylpyrazol-4-amine
CID 115350267
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-3-amine
CID 165343641

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine (CID 82882472) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine is Cn1ccc(CNCc2cc(F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine?
The InChIKey is RQECLNPYQVERLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3/c1-20-3-2-12(19-20)8-18-7-9-4-10(13(15,16)17)6-11(14)5-9/h2-6,18H,7-8H2,1H3.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)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 N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 82882472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).