amino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid

C9H9F3N2O2 — CID 118577253

IUPACamino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCc1cc(N(N)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O2/c1-5-4-6(14(13)8(15)16)2-3-7(5)9(10,11)12/h2-4H,13H2,1H3,(H,15,16)
InChIKeyRYJMZLDOEAQWOX-UHFFFAOYSA-N
MW234.18 g/mol
LogP2.37
Rot. Bonds1

About amino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid

amino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 118577253) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is amino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Nameamino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID118577253
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Nameamino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCc1cc(N(N)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O2/c1-5-4-6(14(13)8(15)16)2-3-7(5)9(10,11)12/h2-4H,13H2,1H3,(H,15,16)
InChIKeyRYJMZLDOEAQWOX-UHFFFAOYSA-N
XLogP2.37
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of amino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid (CID 118577253) is amino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for amino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for amino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid is Cc1cc(N(N)C(=O)O)ccc1C(F)(F)F.
What is the InChIKey of amino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is RYJMZLDOEAQWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-5-4-6(14(13)8(15)16)2-3-7(5)9(10,11)12/h2-4H,13H2,1H3,(H,15,16).
What are the key properties of amino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid?
amino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 234.18 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-methyl-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 118577253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).