3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal

C10H10ClFO2 — CID 117308639

IUPAC3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal
SMILESCC(CC=O)c1c(F)ccc(Cl)c1O
InChIInChI=1S/C10H10ClFO2/c1-6(4-5-13)9-8(12)3-2-7(11)10(9)14/h2-3,5-6,14H,4H2,1H3
InChIKeyBVBLCVXRLPRCPT-UHFFFAOYSA-N
MW216.64 g/mol
LogP2.88
Rot. Bonds3

About 3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal

3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal (PubChem CID 117308639) has the molecular formula C10H10ClFO2 and a molecular weight of 216.64 g/mol. Its IUPAC name is 3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal.

Molecular Properties

Compound Name3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal
PubChem CID117308639
Molecular FormulaC10H10ClFO2
Molecular Weight216.64 g/mol
Exact Mass216.04
IUPAC Name3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal
SMILESCC(CC=O)c1c(F)ccc(Cl)c1O
InChIInChI=1S/C10H10ClFO2/c1-6(4-5-13)9-8(12)3-2-7(11)10(9)14/h2-3,5-6,14H,4H2,1H3
InChIKeyBVBLCVXRLPRCPT-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.64
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-hydroxy-6-methylphenyl)butanal
CID 117303425
3-(2-bromo-3-chloro-6-fluorophenyl)butanal
CID 117448550
3-(2-chloro-6-fluoro-3-methylphenyl)butanal
CID 117305966
3-(3,6-difluoro-2-methoxyphenyl)butanal
CID 117305266
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal
CID 117447250
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal
CID 117332008
3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117394946
3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal
CID 117107564
3,6-difluoro-2-(1-hydroxypropan-2-yl)phenol
CID 117281030
2-[(1R)-1-amino-2,2-difluoroethyl]-6-chloro-3-fluorophenol;hydrochloride
CID 171255857

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal?
The IUPAC name of 3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal (CID 117308639) is 3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal.
What is the SMILES notation for 3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal?
The canonical SMILES for 3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal is CC(CC=O)c1c(F)ccc(Cl)c1O.
What is the InChIKey of 3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal?
The InChIKey is BVBLCVXRLPRCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2/c1-6(4-5-13)9-8(12)3-2-7(11)10(9)14/h2-3,5-6,14H,4H2,1H3.
What are the key properties of 3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal?
3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal has a molecular weight of 216.64 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal is sourced from PubChem (CID 117308639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).