(2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid

C10H8F5NO2 — CID 57302331

IUPAC(2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid
SMILESO=C(O)NC(c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H8F5NO2/c11-9(12,10(13,14)15)7(16-8(17)18)6-4-2-1-3-5-6/h1-5,7,16H,(H,17,18)
InChIKeyOSEYKUAKJLDBLL-UHFFFAOYSA-N
MW269.17 g/mol
LogP3.19
Rot. Bonds3

About (2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid

(2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid (PubChem CID 57302331) has the molecular formula C10H8F5NO2 and a molecular weight of 269.17 g/mol. Its IUPAC name is (2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid.

Molecular Properties

Compound Name(2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid
PubChem CID57302331
Molecular FormulaC10H8F5NO2
Molecular Weight269.17 g/mol
Exact Mass269.05
IUPAC Name(2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid
SMILESO=C(O)NC(c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H8F5NO2/c11-9(12,10(13,14)15)7(16-8(17)18)6-4-2-1-3-5-6/h1-5,7,16H,(H,17,18)
InChIKeyOSEYKUAKJLDBLL-UHFFFAOYSA-N
XLogP3.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,3-pentafluoro-N-methyl-1-phenylpropan-1-amine
CID 43481495
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-2,2,2-trifluoroacetamide
CID 11097278
2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
CID 54593024
(2,5-dihydroxy-2-methyl-1-phenylpentyl)carbamic acid
CID 121416284
N-(2,2-dimethyl-1-phenylpropyl)-2,2,3,3-tetrafluoropropanamide
CID 103733000
N-(2,2-difluoro-1,2-diphenylethyl)propanamide
CID 134936951
2,2,3,3,3-pentafluoro-N-(1-phenylethyl)propanamide
CID 4153379
2,2,3,3,3-pentafluoro-N-[(1S)-1-phenylethyl]propanamide
CID 14877204
2,6-dichloro-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
CID 142643393
4-methyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]pentanamide
CID 52652867
(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-[(1S)-1-phenylethyl]propanamide
CID 162812285
4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid
CID 132516842

Frequently Asked Questions

What is the IUPAC name of (2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid?
The IUPAC name of (2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid (CID 57302331) is (2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid.
What is the SMILES notation for (2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid?
The canonical SMILES for (2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid is O=C(O)NC(c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid?
The InChIKey is OSEYKUAKJLDBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO2/c11-9(12,10(13,14)15)7(16-8(17)18)6-4-2-1-3-5-6/h1-5,7,16H,(H,17,18).
What are the key properties of (2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid?
(2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid has a molecular weight of 269.17 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3,3-pentafluoro-1-phenylpropyl)carbamic acid is sourced from PubChem (CID 57302331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).