1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one

C10H12ClFO — CID 123877295

IUPAC1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one
SMILESC=C(C)C(=CC(F)=CC)C(=O)CCl
InChIInChI=1S/C10H12ClFO/c1-4-8(12)5-9(7(2)3)10(13)6-11/h4-5H,2,6H2,1,3H3
InChIKeyIQUGKFOLPDWPHP-UHFFFAOYSA-N
MW202.66 g/mol
LogP3.17
Rot. Bonds4

About 1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one

1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one (PubChem CID 123877295) has the molecular formula C10H12ClFO and a molecular weight of 202.66 g/mol. Its IUPAC name is 1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one.

Molecular Properties

Compound Name1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one
PubChem CID123877295
Molecular FormulaC10H12ClFO
Molecular Weight202.66 g/mol
Exact Mass202.06
IUPAC Name1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one
SMILESC=C(C)C(=CC(F)=CC)C(=O)CCl
InChIInChI=1S/C10H12ClFO/c1-4-8(12)5-9(7(2)3)10(13)6-11/h4-5H,2,6H2,1,3H3
InChIKeyIQUGKFOLPDWPHP-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one?
The IUPAC name of 1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one (CID 123877295) is 1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one.
What is the SMILES notation for 1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one?
The canonical SMILES for 1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one is C=C(C)C(=CC(F)=CC)C(=O)CCl.
What is the InChIKey of 1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one?
The InChIKey is IQUGKFOLPDWPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO/c1-4-8(12)5-9(7(2)3)10(13)6-11/h4-5H,2,6H2,1,3H3.
What are the key properties of 1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one?
1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one has a molecular weight of 202.66 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoro-3-prop-1-en-2-ylhepta-3,5-dien-2-one is sourced from PubChem (CID 123877295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).