3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal

C10H8ClFO2 — CID 173375029

IUPAC3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal
SMILESCOc1ccc(C(C=O)=CCl)cc1F
InChIInChI=1S/C10H8ClFO2/c1-14-10-3-2-7(4-9(10)12)8(5-11)6-13/h2-6H,1H3
InChIKeyYETKXPKUPVSYQF-UHFFFAOYSA-N
MW214.62 g/mol
LogP2.61
Rot. Bonds3

About 3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal

3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal (PubChem CID 173375029) has the molecular formula C10H8ClFO2 and a molecular weight of 214.62 g/mol. Its IUPAC name is 3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal
PubChem CID173375029
Molecular FormulaC10H8ClFO2
Molecular Weight214.62 g/mol
Exact Mass214.02
IUPAC Name3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal
SMILESCOc1ccc(C(C=O)=CCl)cc1F
InChIInChI=1S/C10H8ClFO2/c1-14-10-3-2-7(4-9(10)12)8(5-11)6-13/h2-6H,1H3
InChIKeyYETKXPKUPVSYQF-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.62
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methoxybenzoate
CID 4251674
(4-chlorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 2757552
2-fluoro-1-methoxy-4-prop-1-en-2-ylbenzene
CID 64665544
(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 3021160
(E)-4-(3-fluoro-4-methoxyphenyl)pent-3-en-1-amine
CID 63970099
(3,5-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 24723233
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
2-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 82281962
(E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one
CID 103454138
(3-fluoro-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476859
2-amino-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 82048621
N-(5-chloropyrazin-2-yl)-3-fluoro-4-methoxybenzamide
CID 104964229

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal?
The IUPAC name of 3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal (CID 173375029) is 3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal.
What is the SMILES notation for 3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal?
The canonical SMILES for 3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal is COc1ccc(C(C=O)=CCl)cc1F.
What is the InChIKey of 3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal?
The InChIKey is YETKXPKUPVSYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO2/c1-14-10-3-2-7(4-9(10)12)8(5-11)6-13/h2-6H,1H3.
What are the key properties of 3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal?
3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal has a molecular weight of 214.62 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 173375029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).