butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate

C13H16FNO3 — CID 138473238

IUPACbutyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate
SMILESCCCCOC(=O)NCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-2-3-8-18-13(17)15-9-12(16)10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,17)
InChIKeyFWRKJRSXASDNMP-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.53
Rot. Bonds6

About butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate

butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate (PubChem CID 138473238) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate
PubChem CID138473238
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namebutyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate
SMILESCCCCOC(=O)NCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-2-3-8-18-13(17)15-9-12(16)10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,17)
InChIKeyFWRKJRSXASDNMP-UHFFFAOYSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
N-(3-butoxypropyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 108795533
3-(butylamino)propyl 4-fluorobenzoate
CID 82532339
butyl N-[1-(4-fluorobenzoyl)piperidin-4-yl]carbamate
CID 108563672
pentyl 2-(butoxycarbonylamino)acetate
CID 6422768
N-[2-(4-fluorophenyl)-2-oxoethyl]formamide;dihydrochloride
CID 87586047
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
1-[2-(4-fluorophenyl)-2-oxoethyl]-3-propan-2-ylurea
CID 110661716
butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
undecyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 91711919
butyl 4-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 4219345

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate?
The IUPAC name of butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate (CID 138473238) is butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate?
The canonical SMILES for butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate is CCCCOC(=O)NCC(=O)c1ccc(F)cc1.
What is the InChIKey of butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate?
The InChIKey is FWRKJRSXASDNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-2-3-8-18-13(17)15-9-12(16)10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,15,17).
What are the key properties of butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate?
butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate has a molecular weight of 253.27 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 138473238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).