N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide

C14H16FNO2 — CID 54876800

IUPACN-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C14H16FNO2/c1-10(17)7-14(18)16(13-5-6-13)9-11-3-2-4-12(15)8-11/h2-4,8,13H,5-7,9H2,1H3
InChIKeyQYYLWJPFXVQDRC-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.30
Rot. Bonds5

About N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide

N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide (PubChem CID 54876800) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide
PubChem CID54876800
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC NameN-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C14H16FNO2/c1-10(17)7-14(18)16(13-5-6-13)9-11-3-2-4-12(15)8-11/h2-4,8,13H,5-7,9H2,1H3
InChIKeyQYYLWJPFXVQDRC-UHFFFAOYSA-N
XLogP2.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid
CID 55049064
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119715339
N-cyclopropyl-3-(ethylamino)-N-[(3-fluorophenyl)methyl]butanamide
CID 62838324
3-(tert-butylamino)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]propanamide
CID 60938458
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111536551
2-chloro-N-cyclobutyl-N-[(3-fluorophenyl)methyl]acetamide
CID 166407663
N-cyclopropyl-3-(3-fluorophenyl)-N-[(3-methylphenyl)methyl]propanamide
CID 78851901
2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 115580461
2-(4-aminophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]acetamide;hydrochloride
CID 119715337
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-piperidin-4-ylacetamide;hydrochloride
CID 119715351
(E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875274
N-cyclopropyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119284923

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide?
The IUPAC name of N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide (CID 54876800) is N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide.
What is the SMILES notation for N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide?
The canonical SMILES for N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide is CC(=O)CC(=O)N(Cc1cccc(F)c1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide?
The InChIKey is QYYLWJPFXVQDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-10(17)7-14(18)16(13-5-6-13)9-11-3-2-4-12(15)8-11/h2-4,8,13H,5-7,9H2,1H3.
What are the key properties of N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide?
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide has a molecular weight of 249.28 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide is sourced from PubChem (CID 54876800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).