3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one

C14H19FN2O — CID 129167800

IUPAC3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one
SMILESC=C(CNc1ccc(F)cc1NC(C)C)C(C)=O
InChIInChI=1S/C14H19FN2O/c1-9(2)17-14-7-12(15)5-6-13(14)16-8-10(3)11(4)18/h5-7,9,16-17H,3,8H2,1-2,4H3
InChIKeyOJGZKSYNCMMYKW-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.20
Rot. Bonds6

About 3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one

3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one (PubChem CID 129167800) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one
PubChem CID129167800
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one
SMILESC=C(CNc1ccc(F)cc1NC(C)C)C(C)=O
InChIInChI=1S/C14H19FN2O/c1-9(2)17-14-7-12(15)5-6-13(14)16-8-10(3)11(4)18/h5-7,9,16-17H,3,8H2,1-2,4H3
InChIKeyOJGZKSYNCMMYKW-UHFFFAOYSA-N
XLogP3.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylsulfonyl-N-[4-fluoro-2-(propan-2-ylamino)phenyl]acetamide
CID 86781745
2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]acetamide;dihydrochloride
CID 119856698
2-[(4-fluoro-2-methoxyanilino)methyl]prop-2-enoic acid
CID 103245520
4-amino-N-[4-fluoro-2-(propan-2-ylamino)phenyl]butanamide
CID 119873547
7-amino-N-[4-fluoro-2-(propan-2-ylamino)phenyl]heptanamide
CID 119873503
(2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide
CID 119856697
N-[5-fluoro-2-(propan-2-ylamino)phenyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119856694
N-[5-fluoro-2-(propan-2-ylamino)phenyl]-2-methoxypropanamide
CID 71983867
2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]propanamide;dihydrochloride
CID 119856686
ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate
CID 103236693
propan-2-yl 2-(2-bromo-5-fluoroanilino)acetate
CID 107635818
N-[4-fluoro-2-(propan-2-ylamino)phenyl]-2-pyrrolidin-2-ylacetamide
CID 119873541

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one?
The IUPAC name of 3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one (CID 129167800) is 3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one.
What is the SMILES notation for 3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one?
The canonical SMILES for 3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one is C=C(CNc1ccc(F)cc1NC(C)C)C(C)=O.
What is the InChIKey of 3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one?
The InChIKey is OJGZKSYNCMMYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-9(2)17-14-7-12(15)5-6-13(14)16-8-10(3)11(4)18/h5-7,9,16-17H,3,8H2,1-2,4H3.
What are the key properties of 3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one?
3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one has a molecular weight of 250.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-(propan-2-ylamino)anilino]methyl]but-3-en-2-one is sourced from PubChem (CID 129167800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).