(5-anilino-4,4-difluoro-5-oxopentyl) carbamate

C12H14F2N2O3 — CID 175183183

IUPAC(5-anilino-4,4-difluoro-5-oxopentyl) carbamate
SMILESNC(=O)OCCCC(F)(F)C(=O)Nc1ccccc1
InChIInChI=1S/C12H14F2N2O3/c13-12(14,7-4-8-19-11(15)18)10(17)16-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,15,18)(H,16,17)
InChIKeyIBANTVUBYDFZBP-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.14
Rot. Bonds6

About (5-anilino-4,4-difluoro-5-oxopentyl) carbamate

(5-anilino-4,4-difluoro-5-oxopentyl) carbamate (PubChem CID 175183183) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is (5-anilino-4,4-difluoro-5-oxopentyl) carbamate.

Molecular Properties

Compound Name(5-anilino-4,4-difluoro-5-oxopentyl) carbamate
PubChem CID175183183
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name(5-anilino-4,4-difluoro-5-oxopentyl) carbamate
SMILESNC(=O)OCCCC(F)(F)C(=O)Nc1ccccc1
InChIInChI=1S/C12H14F2N2O3/c13-12(14,7-4-8-19-11(15)18)10(17)16-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,15,18)(H,16,17)
InChIKeyIBANTVUBYDFZBP-UHFFFAOYSA-N
XLogP2.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 9556
3-methoxy-2,2-dimethyl-N-phenylpropanamide
CID 70245295
2-amino-2-methyl-N-phenylhexanamide
CID 170712188
8-phenyloctyl carbamate
CID 67180735
2-bromo-4,4,4-trifluoro-N,2-diphenylbutanamide
CID 138964215
2,2-dichloro-N,N'-diphenylpropanediamide
CID 14712481
1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110914988
2-amino-2-methyl-N-phenylpropanamide;hydrochloride
CID 53409029
dodecyl N-phenylcarbamate
CID 521818
2-butyl-2-ethyl-N,N'-diphenylpropanediamide
CID 170847638

Frequently Asked Questions

What is the IUPAC name of (5-anilino-4,4-difluoro-5-oxopentyl) carbamate?
The IUPAC name of (5-anilino-4,4-difluoro-5-oxopentyl) carbamate (CID 175183183) is (5-anilino-4,4-difluoro-5-oxopentyl) carbamate.
What is the SMILES notation for (5-anilino-4,4-difluoro-5-oxopentyl) carbamate?
The canonical SMILES for (5-anilino-4,4-difluoro-5-oxopentyl) carbamate is NC(=O)OCCCC(F)(F)C(=O)Nc1ccccc1.
What is the InChIKey of (5-anilino-4,4-difluoro-5-oxopentyl) carbamate?
The InChIKey is IBANTVUBYDFZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c13-12(14,7-4-8-19-11(15)18)10(17)16-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,15,18)(H,16,17).
What are the key properties of (5-anilino-4,4-difluoro-5-oxopentyl) carbamate?
(5-anilino-4,4-difluoro-5-oxopentyl) carbamate has a molecular weight of 272.25 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-anilino-4,4-difluoro-5-oxopentyl) carbamate is sourced from PubChem (CID 175183183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).