3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide

C14H14F2N2O2 — CID 172895714

IUPAC3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(F)(C(=O)Nc2cc(C)cc(F)c2)C1
InChIInChI=1S/C14H14F2N2O2/c1-3-12(19)18-7-14(16,8-18)13(20)17-11-5-9(2)4-10(15)6-11/h3-6H,1,7-8H2,2H3,(H,17,20)
InChIKeyWGZYGZPPYJZMSN-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.81
Rot. Bonds3

About 3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide

3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 172895714) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID172895714
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(F)(C(=O)Nc2cc(C)cc(F)c2)C1
InChIInChI=1S/C14H14F2N2O2/c1-3-12(19)18-7-14(16,8-18)13(20)17-11-5-9(2)4-10(15)6-11/h3-6H,1,7-8H2,2H3,(H,17,20)
InChIKeyWGZYGZPPYJZMSN-UHFFFAOYSA-N
XLogP1.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(aminomethyl)-N-(3-fluoro-5-methylphenyl)cyclopropane-1-carboxamide
CID 115453477
N-(3-fluoro-5-methylphenyl)cyclopropanecarboxamide
CID 79047928
3-fluoro-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 172889154
1-carbamothioyl-N-(3-fluoro-5-methylphenyl)cyclohexane-1-carboxamide
CID 79049329
1-amino-N-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
CID 65465042
N-(3-fluoro-5-methylphenyl)propanamide
CID 79047082
N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
CID 118776657
2-(ethylamino)-N-(3-fluoro-5-methylphenyl)acetamide
CID 79049951
4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid
CID 79049167
N-(3-fluoro-5-methylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 79049706
1-(aminomethyl)-N-(3-fluoro-5-methylphenyl)-4-methylcyclohexane-1-carboxamide
CID 115442356
N-(3-fluoro-5-methylphenyl)-2-(methylamino)acetamide
CID 79050421

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of 3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide (CID 172895714) is 3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for 3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for 3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(F)(C(=O)Nc2cc(C)cc(F)c2)C1.
What is the InChIKey of 3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is WGZYGZPPYJZMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-3-12(19)18-7-14(16,8-18)13(20)17-11-5-9(2)4-10(15)6-11/h3-6H,1,7-8H2,2H3,(H,17,20).
What are the key properties of 3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide?
3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 280.27 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-fluoro-5-methylphenyl)-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 172895714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).