[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid

C9H6F5NO3 — CID 87333592

IUPAC[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid
SMILESO=C(O)Nc1ccccc1OC(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5NO3/c10-8(11,12)9(13,14)18-6-4-2-1-3-5(6)15-7(16)17/h1-4,15H,(H,16,17)
InChIKeyZRPSOGOKEJTWDD-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.31
Rot. Bonds3

About [2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid

[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid (PubChem CID 87333592) has the molecular formula C9H6F5NO3 and a molecular weight of 271.14 g/mol. Its IUPAC name is [2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid
PubChem CID87333592
Molecular FormulaC9H6F5NO3
Molecular Weight271.14 g/mol
Exact Mass271.03
IUPAC Name[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid
SMILESO=C(O)Nc1ccccc1OC(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5NO3/c10-8(11,12)9(13,14)18-6-4-2-1-3-5(6)15-7(16)17/h1-4,15H,(H,16,17)
InChIKeyZRPSOGOKEJTWDD-UHFFFAOYSA-N
XLogP3.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-bromo-N-[2-(trifluoromethoxy)phenyl]propanamide
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4-[2-(trifluoromethoxy)anilino]benzoic acid
CID 62232189
2,2,3,3-tetrafluoro-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 103732361
4-iodo-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 43034347
2-(2-phenoxyethoxy)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 55759707
2-phenoxy-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 42922033
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
N-(2-ethylphenyl)-2-[2-(trifluoromethoxy)anilino]acetamide
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Frequently Asked Questions

What is the IUPAC name of [2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid?
The IUPAC name of [2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid (CID 87333592) is [2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid.
What is the SMILES notation for [2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid?
The canonical SMILES for [2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid is O=C(O)Nc1ccccc1OC(F)(F)C(F)(F)F.
What is the InChIKey of [2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid?
The InChIKey is ZRPSOGOKEJTWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO3/c10-8(11,12)9(13,14)18-6-4-2-1-3-5(6)15-7(16)17/h1-4,15H,(H,16,17).
What are the key properties of [2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid?
[2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid has a molecular weight of 271.14 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,2,2,2-pentafluoroethoxy)phenyl]carbamic acid is sourced from PubChem (CID 87333592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).