1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one

C11H10F3NO — CID 163891911

IUPAC1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one
SMILES[H]/N=C(\C(C)=O)C1=CC(F)CC=C(F)C=C1F
InChIInChI=1S/C11H10F3NO/c1-6(16)11(15)9-4-7(12)2-3-8(13)5-10(9)14/h3-5,7,15H,2H2,1H3/b8-3?,9-4?,10-5?,15-11+
InChIKeyQCGKQDDTVICVQE-MRTJOMLKSA-N
MW229.20 g/mol
LogP2.97
Rot. Bonds2

About 1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one

1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one (PubChem CID 163891911) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one.

Molecular Properties

Compound Name1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one
PubChem CID163891911
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one
SMILES[H]/N=C(\C(C)=O)C1=CC(F)CC=C(F)C=C1F
InChIInChI=1S/C11H10F3NO/c1-6(16)11(15)9-4-7(12)2-3-8(13)5-10(9)14/h3-5,7,15H,2H2,1H3/b8-3?,9-4?,10-5?,15-11+
InChIKeyQCGKQDDTVICVQE-MRTJOMLKSA-N
XLogP2.97
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one
CID 123392429
(4E)-2,4-dimethyl-5-(2,2,2-trifluoroethanimidoyl)hepta-1,4,6-trien-3-one
CID 139425190
(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
1-[(4Z,6Z)-8-iminocycloocta-1,4,6-trien-1-yl]ethanone
CID 91105970
1-(4-Imino-2,6-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 123555746
(5Z,7E)-4-imino-5,7-dimethyldeca-5,7-dien-3-one
CID 167485886

Frequently Asked Questions

What is the IUPAC name of 1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one?
The IUPAC name of 1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one (CID 163891911) is 1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one.
What is the SMILES notation for 1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one?
The canonical SMILES for 1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one is [H]/N=C(\C(C)=O)C1=CC(F)CC=C(F)C=C1F.
What is the InChIKey of 1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one?
The InChIKey is QCGKQDDTVICVQE-MRTJOMLKSA-N. The full InChI is InChI=1S/C11H10F3NO/c1-6(16)11(15)9-4-7(12)2-3-8(13)5-10(9)14/h3-5,7,15H,2H2,1H3/b8-3?,9-4?,10-5?,15-11+.
What are the key properties of 1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one?
1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one has a molecular weight of 229.20 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-1-(3,6,8-trifluorocycloocta-1,5,7-trien-1-yl)propan-2-one is sourced from PubChem (CID 163891911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).