ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid

C11H10F3NO3 — CID 66633226

IUPACethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid
SMILESCCN(C(=O)O)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO3/c1-2-15(10(17)18)8-5-3-7(4-6-8)9(16)11(12,13)14/h3-6H,2H2,1H3,(H,17,18)
InChIKeyHJJGMEOMXQUKTH-UHFFFAOYSA-N
MW261.20 g/mol
LogP2.94
Rot. Bonds3

About ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid

ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid (PubChem CID 66633226) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid.

Molecular Properties

Compound Nameethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid
PubChem CID66633226
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Nameethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid
SMILESCCN(C(=O)O)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO3/c1-2-15(10(17)18)8-5-3-7(4-6-8)9(16)11(12,13)14/h3-6H,2H2,1H3,(H,17,18)
InChIKeyHJJGMEOMXQUKTH-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-1-[4-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]ethanone
CID 90161708
[4-[4-[carboxy(ethyl)amino]phenyl]sulfonylphenyl]-ethylcarbamic acid
CID 57376199
4-[[(4-carboxyphenyl)-ethylcarbamoyl]-ethylamino]benzoic acid;4-pyridin-4-ylpyridine
CID 139144652
1-[4-(N-[4-[4-(N-(4-acetylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]ethanone
CID 158455123
2,2,2-trifluoro-1-(4-prop-1-en-2-ylphenyl)ethanone
CID 45081112
N-ethyl-2,2,3,3,3-pentafluoro-N-phenylpropanamide
CID 91710847
N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 22042568
trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium
CID 58850401
N-ethyl-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 176738854
4-(dimethylamino)-N-ethyl-N-phenylbenzamide
CID 110757236
1-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]phenyl]-2,2,2-trifluoroethanone
CID 132534913
2,2,2-trifluoro-1-[4-(methoxymethoxymethyl)phenyl]ethanone
CID 14709558

Frequently Asked Questions

What is the IUPAC name of ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid?
The IUPAC name of ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid (CID 66633226) is ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid.
What is the SMILES notation for ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid?
The canonical SMILES for ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid is CCN(C(=O)O)c1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid?
The InChIKey is HJJGMEOMXQUKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-2-15(10(17)18)8-5-3-7(4-6-8)9(16)11(12,13)14/h3-6H,2H2,1H3,(H,17,18).
What are the key properties of ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid?
ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid has a molecular weight of 261.20 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]carbamic acid is sourced from PubChem (CID 66633226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).