[3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid

C9H9F3N2O2 — CID 67958017

IUPAC[3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid
SMILESNCc1cccc(N(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)14(8(15)16)7-3-1-2-6(4-7)5-13/h1-4H,5,13H2,(H,15,16)
InChIKeyXEVOXWAYUUSTPU-UHFFFAOYSA-N
MW234.18 g/mol
LogP2.15
Rot. Bonds2

About [3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid

[3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid (PubChem CID 67958017) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid
PubChem CID67958017
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name[3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid
SMILESNCc1cccc(N(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)14(8(15)16)7-3-1-2-6(4-7)5-13/h1-4H,5,13H2,(H,15,16)
InChIKeyXEVOXWAYUUSTPU-UHFFFAOYSA-N
XLogP2.15
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[3-(aminomethyl)phenyl]-1-fluorourea
CID 174941242
N-[3-(aminomethyl)phenyl]-N-methylacetamide
CID 2760942
2-[3-(aminomethyl)-N-(2-hydroxyethyl)anilino]ethanol
CID 102813585
[3-(aminomethyl)phenyl]-methylcarbamothioic S-acid
CID 174643734
N-[3-(aminomethyl)phenyl]-N-methylcyclopropanecarboxamide
CID 62970436
[3-[(2S)-2-amino-3-methoxypropyl]phenyl]-tert-butylcarbamic acid
CID 134555847
1-(aminomethyl)-3-[methyl(sulfamoyl)amino]benzene
CID 114958620
3-[3-(aminomethyl)-N-methylanilino]phenol
CID 107733668
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
3-(aminomethyl)-N-(2,2-dimethylpropyl)-N-methylaniline
CID 102813812
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
(3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate
CID 121232152

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid?
The IUPAC name of [3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid (CID 67958017) is [3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid.
What is the SMILES notation for [3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid?
The canonical SMILES for [3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid is NCc1cccc(N(C(=O)O)C(F)(F)F)c1.
What is the InChIKey of [3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid?
The InChIKey is XEVOXWAYUUSTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-9(11,12)14(8(15)16)7-3-1-2-6(4-7)5-13/h1-4H,5,13H2,(H,15,16).
What are the key properties of [3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid?
[3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid has a molecular weight of 234.18 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid is sourced from PubChem (CID 67958017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).