(E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one

C9H12FNO — CID 123392429

IUPAC(E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one
SMILES[H]/N=C(\C=C(\F)CC)C(=C)C(C)=O
InChIInChI=1S/C9H12FNO/c1-4-8(10)5-9(11)6(2)7(3)12/h5,11H,2,4H2,1,3H3/b8-5+,11-9+
InChIKeyKVNWDWDGENFZSI-OSODFHRSSA-N
MW169.20 g/mol
LogP2.41
Rot. Bonds4

About (E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one

(E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one (PubChem CID 123392429) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is (E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one.

Molecular Properties

Compound Name(E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one
PubChem CID123392429
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name(E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one
SMILES[H]/N=C(\C=C(\F)CC)C(=C)C(C)=O
InChIInChI=1S/C9H12FNO/c1-4-8(10)5-9(11)6(2)7(3)12/h5,11H,2,4H2,1,3H3/b8-5+,11-9+
InChIKeyKVNWDWDGENFZSI-OSODFHRSSA-N
XLogP2.41
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20496336
2-Ethyl-benzoquinone imine
CID 132277171
(4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one
CID 139425190
1-Imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one
CID 163891911
(E)-7,7-difluoro-6-imino-4-prop-1-enyloct-4-en-3-one
CID 155718511
(3E,5E)-3-ethanimidoyl-5-fluorohepta-3,5-dien-2-one
CID 168203342
4-Imino-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 20292609
2,3-Diethyl-4-iminocyclohexa-2,5-dien-1-one
CID 54009764
4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one;yttrium
CID 59189396
(5E)-3-imino-6,10-dimethylundeca-5,9-dien-2-one
CID 88814103
3-Imino-5-methylhex-4-en-2-one
CID 91062764
1-[(4Z,6Z)-8-iminocycloocta-1,4,6-trien-1-yl]ethanone
CID 91105970

Frequently Asked Questions

What is the IUPAC name of (E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one?
The IUPAC name of (E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one (CID 123392429) is (E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one.
What is the SMILES notation for (E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one?
The canonical SMILES for (E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one is [H]/N=C(\C=C(\F)CC)C(=C)C(C)=O.
What is the InChIKey of (E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one?
The InChIKey is KVNWDWDGENFZSI-OSODFHRSSA-N. The full InChI is InChI=1S/C9H12FNO/c1-4-8(10)5-9(11)6(2)7(3)12/h5,11H,2,4H2,1,3H3/b8-5+,11-9+.
What are the key properties of (E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one?
(E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one has a molecular weight of 169.20 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one is sourced from PubChem (CID 123392429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).