3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal

C14H13ClF4O2 — CID 142680010

IUPAC3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal
SMILESO=CCC(O)(C(F)(F)F)C1(c2cc(F)ccc2Cl)CCC1
InChIInChI=1S/C14H13ClF4O2/c15-11-3-2-9(16)8-10(11)12(4-1-5-12)13(21,6-7-20)14(17,18)19/h2-3,7-8,21H,1,4-6H2
InChIKeyYHVYFSGFRNPKOQ-UHFFFAOYSA-N
MW324.70 g/mol
LogP3.78
Rot. Bonds4

About 3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal

3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal (PubChem CID 142680010) has the molecular formula C14H13ClF4O2 and a molecular weight of 324.70 g/mol. Its IUPAC name is 3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal.

Molecular Properties

Compound Name3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal
PubChem CID142680010
Molecular FormulaC14H13ClF4O2
Molecular Weight324.70 g/mol
Exact Mass324.05
IUPAC Name3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal
SMILESO=CCC(O)(C(F)(F)F)C1(c2cc(F)ccc2Cl)CCC1
InChIInChI=1S/C14H13ClF4O2/c15-11-3-2-9(16)8-10(11)12(4-1-5-12)13(21,6-7-20)14(17,18)19/h2-3,7-8,21H,1,4-6H2
InChIKeyYHVYFSGFRNPKOQ-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.70
LogP ≤ 53.78
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-5-fluorophenyl)cyclopentane-1-carboxylic acid
CID 82622172
1-[1-(2-chloro-5-fluorophenyl)cyclopropyl]ethanol
CID 83689558
[1-(2-chloro-4-fluorophenyl)cyclobutyl]methanol
CID 131026964
4-(2-chloro-5-fluorophenyl)-6,7-dihydro-5H-1-benzofuran-4-ol
CID 105393986
3-(2-chloro-5-fluorophenyl)piperidin-3-ol
CID 112703723
1-[(2-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbaldehyde
CID 131113843
1-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 105393720
(2-chloro-5-fluorophenyl)-(1-hydroxycyclopentyl)methanone
CID 103447915
N-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 63038452
2-(1-aminocyclopentyl)-1-(2-chloro-5-fluorophenyl)ethanone
CID 105396478
1-(2-chloro-5-fluorophenyl)-4-propylcycloheptan-1-amine
CID 105394136
(2-chloro-5-fluorophenyl)-(1-hydroxycyclohexyl)methanone
CID 103449806

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal?
The IUPAC name of 3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal (CID 142680010) is 3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal.
What is the SMILES notation for 3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal?
The canonical SMILES for 3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal is O=CCC(O)(C(F)(F)F)C1(c2cc(F)ccc2Cl)CCC1.
What is the InChIKey of 3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal?
The InChIKey is YHVYFSGFRNPKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF4O2/c15-11-3-2-9(16)8-10(11)12(4-1-5-12)13(21,6-7-20)14(17,18)19/h2-3,7-8,21H,1,4-6H2.
What are the key properties of 3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal?
3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal has a molecular weight of 324.70 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal is sourced from PubChem (CID 142680010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).