1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid

C11H12F3NO2 — CID 57446322

IUPAC1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid
SMILESCC(Cc1ccc(C(F)(F)F)cc1)NC(=O)O
InChIInChI=1S/C11H12F3NO2/c1-7(15-10(16)17)6-8-2-4-9(5-3-8)11(12,13)14/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyKPGXZWBTNOSJAC-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.90
Rot. Bonds3

About 1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid

1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid (PubChem CID 57446322) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid
PubChem CID57446322
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid
SMILESCC(Cc1ccc(C(F)(F)F)cc1)NC(=O)O
InChIInChI=1S/C11H12F3NO2/c1-7(15-10(16)17)6-8-2-4-9(5-3-8)11(12,13)14/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyKPGXZWBTNOSJAC-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid (CID 57446322) is 1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid is CC(Cc1ccc(C(F)(F)F)cc1)NC(=O)O.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid?
The InChIKey is KPGXZWBTNOSJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-7(15-10(16)17)6-8-2-4-9(5-3-8)11(12,13)14/h2-5,7,15H,6H2,1H3,(H,16,17).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid?
1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid has a molecular weight of 247.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]propan-2-ylcarbamic acid is sourced from PubChem (CID 57446322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).