[4-(3-fluorophenyl)-4-oxobutyl]carbamic acid

C11H12FNO3 — CID 151142544

IUPAC[4-(3-fluorophenyl)-4-oxobutyl]carbamic acid
SMILESO=C(O)NCCCC(=O)c1cccc(F)c1
InChIInChI=1S/C11H12FNO3/c12-9-4-1-3-8(7-9)10(14)5-2-6-13-11(15)16/h1,3-4,7,13H,2,5-6H2,(H,15,16)
InChIKeyMWMSGKPATYWKBX-UHFFFAOYSA-N
MW225.22 g/mol
LogP2.06
Rot. Bonds5

About [4-(3-fluorophenyl)-4-oxobutyl]carbamic acid

[4-(3-fluorophenyl)-4-oxobutyl]carbamic acid (PubChem CID 151142544) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is [4-(3-fluorophenyl)-4-oxobutyl]carbamic acid.

Molecular Properties

Compound Name[4-(3-fluorophenyl)-4-oxobutyl]carbamic acid
PubChem CID151142544
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name[4-(3-fluorophenyl)-4-oxobutyl]carbamic acid
SMILESO=C(O)NCCCC(=O)c1cccc(F)c1
InChIInChI=1S/C11H12FNO3/c12-9-4-1-3-8(7-9)10(14)5-2-6-13-11(15)16/h1,3-4,7,13H,2,5-6H2,(H,15,16)
InChIKeyMWMSGKPATYWKBX-UHFFFAOYSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[3-oxo-3-[3-(pentylamino)phenyl]propyl]carbamic acid
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5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid
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3-(2,4-dimethylphenyl)-1-(3-fluorophenyl)propan-1-one
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N-[2-[(3-fluorobenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)-4-oxobutyl]carbamic acid?
The IUPAC name of [4-(3-fluorophenyl)-4-oxobutyl]carbamic acid (CID 151142544) is [4-(3-fluorophenyl)-4-oxobutyl]carbamic acid.
What is the SMILES notation for [4-(3-fluorophenyl)-4-oxobutyl]carbamic acid?
The canonical SMILES for [4-(3-fluorophenyl)-4-oxobutyl]carbamic acid is O=C(O)NCCCC(=O)c1cccc(F)c1.
What is the InChIKey of [4-(3-fluorophenyl)-4-oxobutyl]carbamic acid?
The InChIKey is MWMSGKPATYWKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c12-9-4-1-3-8(7-9)10(14)5-2-6-13-11(15)16/h1,3-4,7,13H,2,5-6H2,(H,15,16).
What are the key properties of [4-(3-fluorophenyl)-4-oxobutyl]carbamic acid?
[4-(3-fluorophenyl)-4-oxobutyl]carbamic acid has a molecular weight of 225.22 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)-4-oxobutyl]carbamic acid is sourced from PubChem (CID 151142544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).