[2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid

C9H9F3N2O3 — CID 22317499

IUPAC[2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCOc1cc(NC(=O)O)c(N)cc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O3/c1-17-7-3-6(14-8(15)16)5(13)2-4(7)9(10,11)12/h2-3,14H,13H2,1H3,(H,15,16)
InChIKeyLBSFISOQNNRWSD-UHFFFAOYSA-N
MW250.18 g/mol
LogP2.39
Rot. Bonds2

About [2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid

[2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317499) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is [2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID22317499
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name[2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCOc1cc(NC(=O)O)c(N)cc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O3/c1-17-7-3-6(14-8(15)16)5(13)2-4(7)9(10,11)12/h2-3,14H,13H2,1H3,(H,15,16)
InChIKeyLBSFISOQNNRWSD-UHFFFAOYSA-N
XLogP2.39
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317499) is [2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid is COc1cc(NC(=O)O)c(N)cc1C(F)(F)F.
What is the InChIKey of [2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is LBSFISOQNNRWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-17-7-3-6(14-8(15)16)5(13)2-4(7)9(10,11)12/h2-3,14H,13H2,1H3,(H,15,16).
What are the key properties of [2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid?
[2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 250.18 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).