3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid

C11H12F4N2O2 — CID 130234152

IUPAC3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid
SMILESO=C(O)NCCCNc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C11H12F4N2O2/c12-9-6-7(2-3-8(9)11(13,14)15)16-4-1-5-17-10(18)19/h2-3,6,16-17H,1,4-5H2,(H,18,19)
InChIKeyWWNDJZPLTLKTRL-UHFFFAOYSA-N
MW280.22 g/mol
LogP2.91
Rot. Bonds5

About 3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid

3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid (PubChem CID 130234152) has the molecular formula C11H12F4N2O2 and a molecular weight of 280.22 g/mol. Its IUPAC name is 3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid
PubChem CID130234152
Molecular FormulaC11H12F4N2O2
Molecular Weight280.22 g/mol
Exact Mass280.08
IUPAC Name3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid
SMILESO=C(O)NCCCNc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C11H12F4N2O2/c12-9-6-7(2-3-8(9)11(13,14)15)16-4-1-5-17-10(18)19/h2-3,6,16-17H,1,4-5H2,(H,18,19)
InChIKeyWWNDJZPLTLKTRL-UHFFFAOYSA-N
XLogP2.91
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid?
The IUPAC name of 3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid (CID 130234152) is 3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid.
What is the SMILES notation for 3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid?
The canonical SMILES for 3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid is O=C(O)NCCCNc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid?
The InChIKey is WWNDJZPLTLKTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O2/c12-9-6-7(2-3-8(9)11(13,14)15)16-4-1-5-17-10(18)19/h2-3,6,16-17H,1,4-5H2,(H,18,19).
What are the key properties of 3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid?
3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid has a molecular weight of 280.22 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(trifluoromethyl)anilino]propylcarbamic acid is sourced from PubChem (CID 130234152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).