3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal

C10H9ClF2O2 — CID 142387180

IUPAC3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal
SMILESCOc1cc(C(F)(F)CC=O)ccc1Cl
InChIInChI=1S/C10H9ClF2O2/c1-15-9-6-7(2-3-8(9)11)10(12,13)4-5-14/h2-3,5-6H,4H2,1H3
InChIKeyIIQRZZKRZBKRRI-UHFFFAOYSA-N
MW234.63 g/mol
LogP3.03
Rot. Bonds4

About 3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal

3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal (PubChem CID 142387180) has the molecular formula C10H9ClF2O2 and a molecular weight of 234.63 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal
PubChem CID142387180
Molecular FormulaC10H9ClF2O2
Molecular Weight234.63 g/mol
Exact Mass234.03
IUPAC Name3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal
SMILESCOc1cc(C(F)(F)CC=O)ccc1Cl
InChIInChI=1S/C10H9ClF2O2/c1-15-9-6-7(2-3-8(9)11)10(12,13)4-5-14/h2-3,5-6H,4H2,1H3
InChIKeyIIQRZZKRZBKRRI-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3-cyclopropyloxyphenyl)-3,3-difluoropropanal
CID 142387686
3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal
CID 142387203
3,3-difluoro-3-(4-methoxyphenyl)propanal
CID 105452631
4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
CID 174466804
2-(4-chloro-3-methoxyphenyl)-2,2-difluoroacetic acid
CID 79712096
2-(4-chloro-3-methoxyphenyl)-2-fluoro-2-phenylethanamine
CID 112566367
1-bromo-3-(4-chloro-3-methoxyphenyl)-3-methylbutan-2-one
CID 88578697
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene
CID 162555196
1-(4-chloro-3-methoxyphenyl)-1-phenylethanol
CID 79711700
2-(4-chloro-3-methoxyphenyl)hex-5-en-2-ol
CID 104656196
ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate
CID 86599925

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal (CID 142387180) is 3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal is COc1cc(C(F)(F)CC=O)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal?
The InChIKey is IIQRZZKRZBKRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O2/c1-15-9-6-7(2-3-8(9)11)10(12,13)4-5-14/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal?
3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal has a molecular weight of 234.63 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal is sourced from PubChem (CID 142387180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).