4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal

C11H12ClFO2 — CID 112653106

IUPAC4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal
SMILESCC(O)(CC=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C11H12ClFO2/c1-11(15,5-6-14)7-8-3-2-4-9(13)10(8)12/h2-4,6,15H,5,7H2,1H3
InChIKeyGHXVWPVDVBENIE-UHFFFAOYSA-N
MW230.67 g/mol
LogP2.36
Rot. Bonds4

About 4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal

4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal (PubChem CID 112653106) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal.

Molecular Properties

Compound Name4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal
PubChem CID112653106
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal
SMILESCC(O)(CC=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C11H12ClFO2/c1-11(15,5-6-14)7-8-3-2-4-9(13)10(8)12/h2-4,6,15H,5,7H2,1H3
InChIKeyGHXVWPVDVBENIE-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 52.36
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

1-(2-chloro-3-fluorophenyl)-2-phenylpropan-2-ol
CID 112652939
1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
CID 116535931
1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol
CID 112653134
1-(2-chloro-3-fluorophenyl)-2-methyl-3-(2-methylpropylamino)propan-2-ol
CID 112654826
1-(2-chloro-3-fluorophenyl)-2-(4-chlorophenyl)propan-2-ol
CID 112652946
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)-2-methylpropan-2-ol
CID 107307675
3-(2-chloro-3-fluorophenyl)-2,2-difluoropropanoic acid
CID 162738183
1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446016
1-(2-chloro-3-fluorophenyl)-2-cyclopropylpropan-2-ol
CID 112652956
2-(4-bromophenyl)-1-(2-chloro-3-fluorophenyl)propan-2-ol
CID 112652949
4-[(2-chloro-3-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol
CID 114865539
1-[(2-chloro-3-fluorophenyl)methylamino]-2-methylpropan-2-ol
CID 112652111

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal?
The IUPAC name of 4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal (CID 112653106) is 4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal.
What is the SMILES notation for 4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal?
The canonical SMILES for 4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal is CC(O)(CC=O)Cc1cccc(F)c1Cl.
What is the InChIKey of 4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal?
The InChIKey is GHXVWPVDVBENIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-11(15,5-6-14)7-8-3-2-4-9(13)10(8)12/h2-4,6,15H,5,7H2,1H3.
What are the key properties of 4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal?
4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal has a molecular weight of 230.67 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal is sourced from PubChem (CID 112653106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).