5-(3,4-difluorophenyl)pentanal

C11H12F2O — CID 82255703

IUPAC5-(3,4-difluorophenyl)pentanal
SMILESO=CCCCCc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O/c12-10-6-5-9(8-11(10)13)4-2-1-3-7-14/h5-8H,1-4H2
InChIKeyRYTIOOGUDUTWQW-UHFFFAOYSA-N
MW198.21 g/mol
LogP2.88
Rot. Bonds5

About 5-(3,4-difluorophenyl)pentanal

5-(3,4-difluorophenyl)pentanal (PubChem CID 82255703) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)pentanal.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)pentanal
PubChem CID82255703
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name5-(3,4-difluorophenyl)pentanal
SMILESO=CCCCCc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O/c12-10-6-5-9(8-11(10)13)4-2-1-3-7-14/h5-8H,1-4H2
InChIKeyRYTIOOGUDUTWQW-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

11-(3,4-difluorophenyl)undecanal
CID 123357909
5-(4-fluoro-3-methoxyphenyl)pentanal
CID 147282830
5-[4-(4-oxobutyl)phenyl]pentanal
CID 86059297
4-(5-bromopentyl)-1,2-difluorobenzene
CID 57182682
3-(3-fluoro-4-sulfanylphenyl)propanal
CID 130955685
5-(3,4-difluorophenyl)pentanehydrazide
CID 116843725
5-(4-methylsulfanylphenyl)pentanal
CID 98014049
5-(3,4-difluorophenyl)-N'-methylpentanehydrazide
CID 116846626
1,2-difluoro-4-[4-(7-fluorohept-6-enyl)phenyl]benzene
CID 54186156
1,2-difluoro-4-[4-[(E)-7-fluorohept-6-enyl]phenyl]benzene
CID 19798792
1,2-difluoro-4-[4-(8-fluorooct-7-enyl)phenyl]benzene
CID 54556893
6-(2,6-difluorophenyl)hexanal
CID 87065996

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)pentanal?
The IUPAC name of 5-(3,4-difluorophenyl)pentanal (CID 82255703) is 5-(3,4-difluorophenyl)pentanal.
What is the SMILES notation for 5-(3,4-difluorophenyl)pentanal?
The canonical SMILES for 5-(3,4-difluorophenyl)pentanal is O=CCCCCc1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)pentanal?
The InChIKey is RYTIOOGUDUTWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O/c12-10-6-5-9(8-11(10)13)4-2-1-3-7-14/h5-8H,1-4H2.
What are the key properties of 5-(3,4-difluorophenyl)pentanal?
5-(3,4-difluorophenyl)pentanal has a molecular weight of 198.21 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)pentanal is sourced from PubChem (CID 82255703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).