(Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one

C12H12FNO — CID 91072181

IUPAC(Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one
SMILESC=N/C=C(/Cc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C12H12FNO/c1-9(15)11(8-14-2)7-10-3-5-12(13)6-4-10/h3-6,8H,2,7H2,1H3/b11-8-
InChIKeyREMMCTVLUQDOOL-FLIBITNWSA-N
MW205.23 g/mol
LogP2.54
Rot. Bonds4

About (Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one

(Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one (PubChem CID 91072181) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is (Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one
PubChem CID91072181
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name(Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one
SMILESC=N/C=C(/Cc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C12H12FNO/c1-9(15)11(8-14-2)7-10-3-5-12(13)6-4-10/h3-6,8H,2,7H2,1H3/b11-8-
InChIKeyREMMCTVLUQDOOL-FLIBITNWSA-N
XLogP2.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)butane-2,3-dione
CID 83696223
[(Z)-3-(4-fluorophenyl)-1-(methylideneamino)prop-1-en-2-yl]sulfanylmethanamine
CID 146477765
1-fluoro-4-(2-methylprop-2-enyl)benzene
CID 10954713
1-(4-fluorophenyl)but-3-en-2-one
CID 21099291
1-(4-fluorophenyl)pentane-2,4-dione
CID 57447744
(Z,3Z)-1-(4-fluorophenyl)-3-[(methylideneamino)methylidene]hex-4-en-1-one
CID 143779389
(NZ)-N-[1-(4-fluorophenyl)propan-2-ylidene]hydroxylamine
CID 91620735
1-(4-fluorophenyl)pent-4-en-2-one
CID 61380162
N-[(1E,3E)-4-chloro-2-(4-fluorophenyl)penta-1,3-dienyl]methanimine
CID 145162234
ethane;(5E)-5-[(Z)-2-[(4-fluorophenyl)methyl]-3-(methylideneamino)prop-2-enylidene]-3-methoxy-4H-pyridine-2-carboxylic acid
CID 142873124
(4-fluorophenyl)methyl acetate
CID 14793785
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one?
The IUPAC name of (Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one (CID 91072181) is (Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one.
What is the SMILES notation for (Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one?
The canonical SMILES for (Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one is C=N/C=C(/Cc1ccc(F)cc1)C(C)=O.
What is the InChIKey of (Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one?
The InChIKey is REMMCTVLUQDOOL-FLIBITNWSA-N. The full InChI is InChI=1S/C12H12FNO/c1-9(15)11(8-14-2)7-10-3-5-12(13)6-4-10/h3-6,8H,2,7H2,1H3/b11-8-.
What are the key properties of (Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one?
(Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one has a molecular weight of 205.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one is sourced from PubChem (CID 91072181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).