phenyl(trifluoromethoxy)carbamic acid

C8H6F3NO3 — CID 87790177

IUPACphenyl(trifluoromethoxy)carbamic acid
SMILESO=C(O)N(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)15-12(7(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14)
InChIKeyNLUKEOUINCHWNI-UHFFFAOYSA-N
MW221.13 g/mol
LogP2.62
Rot. Bonds2

About phenyl(trifluoromethoxy)carbamic acid

phenyl(trifluoromethoxy)carbamic acid (PubChem CID 87790177) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is phenyl(trifluoromethoxy)carbamic acid.

Molecular Properties

Compound Namephenyl(trifluoromethoxy)carbamic acid
PubChem CID87790177
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Namephenyl(trifluoromethoxy)carbamic acid
SMILESO=C(O)N(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)15-12(7(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14)
InChIKeyNLUKEOUINCHWNI-UHFFFAOYSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-N-phenyl-N-(trifluoromethoxy)benzamide
CID 90990894
1,1,1-trifluoro-N-phenyl-N-(trifluoromethoxy)methanesulfonamide
CID 87990871
2-[N-(trifluoromethoxy)anilino]propanamide
CID 19828057
N,N-diphenylaniline;2,2,2-trifluoroacetic acid
CID 162535406
(N-carbamothioylanilino) 2,2,2-trifluoroacetate
CID 174867316
1,3-dimethoxy-1,3-diphenylurea
CID 141165239
2-[N-(trifluoromethoxy)anilino]ethanesulfonamide
CID 88514402
cobalt;bis(diphenylcarbamic acid)
CID 155679078
2,2,2-trifluoro-N-oxido-N-phenylacetamide
CID 88752204
[N-(trifluoromethylsulfonyloxy)anilino] trifluoromethanesulfonate
CID 10937983
oxalic acid;1-phenyl-1-(trifluoromethyl)hydrazine
CID 175005553
1-methoxy-1-phenylurea
CID 15620442

Frequently Asked Questions

What is the IUPAC name of phenyl(trifluoromethoxy)carbamic acid?
The IUPAC name of phenyl(trifluoromethoxy)carbamic acid (CID 87790177) is phenyl(trifluoromethoxy)carbamic acid.
What is the SMILES notation for phenyl(trifluoromethoxy)carbamic acid?
The canonical SMILES for phenyl(trifluoromethoxy)carbamic acid is O=C(O)N(OC(F)(F)F)c1ccccc1.
What is the InChIKey of phenyl(trifluoromethoxy)carbamic acid?
The InChIKey is NLUKEOUINCHWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c9-8(10,11)15-12(7(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14).
What are the key properties of phenyl(trifluoromethoxy)carbamic acid?
phenyl(trifluoromethoxy)carbamic acid has a molecular weight of 221.13 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(trifluoromethoxy)carbamic acid is sourced from PubChem (CID 87790177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).