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

C11H10F4N4 — CID 107289217

IUPAC1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine
SMILESCNC(c1ccc(C(F)(F)F)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C11H10F4N4/c1-16-10(9-5-17-19-18-9)6-2-3-7(8(12)4-6)11(13,14)15/h2-5,10,16H,1H3,(H,17,18,19)
InChIKeyDSBFCWFSHUUSMA-UHFFFAOYSA-N
MW274.22 g/mol
LogP2.27
Rot. Bonds3

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

1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine (PubChem CID 107289217) has the molecular formula C11H10F4N4 and a molecular weight of 274.22 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine
PubChem CID107289217
Molecular FormulaC11H10F4N4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine
SMILESCNC(c1ccc(C(F)(F)F)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C11H10F4N4/c1-16-10(9-5-17-19-18-9)6-2-3-7(8(12)4-6)11(13,14)15/h2-5,10,16H,1H3,(H,17,18,19)
InChIKeyDSBFCWFSHUUSMA-UHFFFAOYSA-N
XLogP2.27
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-methyl-1-(4-methylphenyl)-1-(2H-triazol-4-yl)methanamine
CID 90212492
[(3-fluoro-4-methylphenyl)-(2H-triazol-4-yl)methyl]hydrazine
CID 107130852
N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(2H-triazol-4-yl)methanamine
CID 102754821
1-(1,5-dimethylpyrazol-4-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 107291427
1-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-iodophenyl)-N-methylmethanamine
CID 107291463
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-thiophen-3-ylmethanamine
CID 107288767
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 107288722
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 107291694
N-methyl-1-quinolin-7-yl-1-(2H-triazol-4-yl)methanamine
CID 81224032
1-(2,5-dimethylfuran-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 107291435
1-(2-bromofuran-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 107291665
O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate
CID 87912837

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine (CID 107289217) is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine is CNC(c1ccc(C(F)(F)F)c(F)c1)c1cn[nH]n1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine?
The InChIKey is DSBFCWFSHUUSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N4/c1-16-10(9-5-17-19-18-9)6-2-3-7(8(12)4-6)11(13,14)15/h2-5,10,16H,1H3,(H,17,18,19).
What are the key properties of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine?
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine has a molecular weight of 274.22 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2H-triazol-4-yl)methanamine is sourced from PubChem (CID 107289217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).