N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide

C13H16FNO — CID 127125179

IUPACN-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCCc1cccc(F)c1
InChIInChI=1S/C13H16FNO/c1-10(2)8-13(16)15-7-6-11-4-3-5-12(14)9-11/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)
InChIKeyKOKRRXVTWFCFFL-UHFFFAOYSA-N
MW221.27 g/mol
LogP2.45
Rot. Bonds4

About N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide

N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide (PubChem CID 127125179) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide
PubChem CID127125179
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCCc1cccc(F)c1
InChIInChI=1S/C13H16FNO/c1-10(2)8-13(16)15-7-6-11-4-3-5-12(14)9-11/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)
InChIKeyKOKRRXVTWFCFFL-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4,4,4-trifluoro-N-[2-(3-fluorophenyl)ethyl]-3-phenylbut-2-enamide
CID 51135585
2-(3-fluorophenyl)ethylcarbamothioic S-acid
CID 115170336
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838
N-[2-(3-fluorophenyl)ethyl]-2-(methylamino)acetamide
CID 43566280
N-[2-[2-(3-fluorophenyl)ethylamino]ethyl]acetamide
CID 103605841
N-[2-(3-fluorophenyl)ethyl]-2,3-dimethylbenzamide
CID 26463015
N-[3-[2-(3-fluorophenyl)ethylcarbamoylamino]phenyl]acetamide
CID 51290594
N-[2-(3-fluorophenyl)ethyl]-2-hydrazinyl-2-oxoacetamide
CID 43566530
2-amino-N-[2-(3-fluorophenyl)ethyl]-3-methylbutanamide
CID 43566282
1-[2-(3-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea
CID 47481358
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119273296
N-[2-(3-fluorophenyl)ethyl]-2-isocyanoacetamide
CID 108814904

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide (CID 127125179) is N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NCCc1cccc(F)c1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide?
The InChIKey is KOKRRXVTWFCFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-10(2)8-13(16)15-7-6-11-4-3-5-12(14)9-11/h3-5,8-9H,6-7H2,1-2H3,(H,15,16).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide?
N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide has a molecular weight of 221.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide is sourced from PubChem (CID 127125179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).