1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid

C11H11F3N2O3 — CID 87083994

IUPAC1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1ccc(/C(=N/O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2O3/c1-6(15-10(17)18)7-2-4-8(5-3-7)9(16-19)11(12,13)14/h2-6,15,19H,1H3,(H,17,18)/b16-9-
InChIKeyXVDLYBJVBCIULW-SXGWCWSVSA-N
MW276.21 g/mol
LogP2.76
Rot. Bonds3

About 1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid

1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid (PubChem CID 87083994) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is 1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid
PubChem CID87083994
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Name1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1ccc(/C(=N/O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2O3/c1-6(15-10(17)18)7-2-4-8(5-3-7)9(16-19)11(12,13)14/h2-6,15,19H,1H3,(H,17,18)/b16-9-
InChIKeyXVDLYBJVBCIULW-SXGWCWSVSA-N
XLogP2.76
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69395015
[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69394441
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
[(1S)-1-(4-formylphenyl)ethyl]carbamic acid
CID 118959221
2,2,3,3,3-pentafluoro-N-[(1S)-1-phenylethyl]propanamide
CID 14877204
2,2,2-trifluoro-N-[1-(4-iodophenyl)ethyl]acetamide
CID 21035206
2,2,3,3,3-pentafluoro-N-(1-phenylethyl)propanamide
CID 4153379
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166297218
2,2,2-trifluoro-N-[(1S)-1-[4-(3-methoxypropanoyl)phenyl]ethyl]acetamide
CID 135125596
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid?
The IUPAC name of 1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid (CID 87083994) is 1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid.
What is the SMILES notation for 1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid?
The canonical SMILES for 1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid is CC(NC(=O)O)c1ccc(/C(=N/O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid?
The InChIKey is XVDLYBJVBCIULW-SXGWCWSVSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c1-6(15-10(17)18)7-2-4-8(5-3-7)9(16-19)11(12,13)14/h2-6,15,19H,1H3,(H,17,18)/b16-9-.
What are the key properties of 1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid?
1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid has a molecular weight of 276.21 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylcarbamic acid is sourced from PubChem (CID 87083994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).