1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone

C9H9F3N2O — CID 174926902

IUPAC1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone
SMILESNCc1cc(C(=O)C(F)(F)F)ccc1N
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)8(15)5-1-2-7(14)6(3-5)4-13/h1-3H,4,13-14H2
InChIKeyFOXJYQXGIJKYPY-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.47
Rot. Bonds2

About 1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone

1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 174926902) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID174926902
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone
SMILESNCc1cc(C(=O)C(F)(F)F)ccc1N
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)8(15)5-1-2-7(14)6(3-5)4-13/h1-3H,4,13-14H2
InChIKeyFOXJYQXGIJKYPY-UHFFFAOYSA-N
XLogP1.47
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(2-fluoroethyl)benzoic acid
CID 174510469
3-(aminomethyl)-4-(carboxymethyl)benzoic acid
CID 171318180
1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
CID 82152534
2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
CID 2759044
1-[5-(aminomethyl)furan-2-yl]-2,2,2-trifluoroethanone
CID 82505041
1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone
CID 82380642
1-[4-(dimethylamino)-3-fluorophenyl]-2,2,2-trifluoroethanone
CID 83388961
1-(4-amino-2,3-dichlorophenyl)-2,2,2-trifluoroethanone
CID 175139481
1-(4-chloro-3-ethyl-5-fluorophenyl)-2,2,2-trifluoroethanone
CID 162566473
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 124526986
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone (CID 174926902) is 1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone is NCc1cc(C(=O)C(F)(F)F)ccc1N.
What is the InChIKey of 1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is FOXJYQXGIJKYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c10-9(11,12)8(15)5-1-2-7(14)6(3-5)4-13/h1-3H,4,13-14H2.
What are the key properties of 1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone?
1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 218.18 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 174926902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).