2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal

C10H8ClF3O — CID 115041825

IUPAC2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal
SMILESO=CC(Cc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H8ClF3O/c11-9-3-1-7(2-4-9)5-8(6-15)10(12,13)14/h1-4,6,8H,5H2
InChIKeyKFRJJDJRKNGDTE-UHFFFAOYSA-N
MW236.62 g/mol
LogP3.26
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal

2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal (PubChem CID 115041825) has the molecular formula C10H8ClF3O and a molecular weight of 236.62 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal
PubChem CID115041825
Molecular FormulaC10H8ClF3O
Molecular Weight236.62 g/mol
Exact Mass236.02
IUPAC Name2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal
SMILESO=CC(Cc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H8ClF3O/c11-9-3-1-7(2-4-9)5-8(6-15)10(12,13)14/h1-4,6,8H,5H2
InChIKeyKFRJJDJRKNGDTE-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.62
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal
CID 46201312
(2S)-3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 94905407
N-[3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-yl]acetamide
CID 135065921
3-(4-chlorophenyl)-1,1-difluoropropan-2-amine
CID 84673763
1-chloro-4-(2-methylbut-3-enyl)benzene
CID 83931184
1-chloro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene
CID 58698674
1-chloro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene
CID 154543676
1-(4-chlorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine
CID 116627770
1,3-bis(4-chlorophenyl)propan-2-ol
CID 19824078
(4-chlorophenyl)methyl-trihydroxyphosphanium
CID 57315316
(2R)-3-(4-chlorophenyl)-2-(1-oxidopyrrolidin-1-ium-1-yl)propanal
CID 173337011
N-[(2R)-1-(4-chlorophenyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 134861731

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal (CID 115041825) is 2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal is O=CC(Cc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal?
The InChIKey is KFRJJDJRKNGDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O/c11-9-3-1-7(2-4-9)5-8(6-15)10(12,13)14/h1-4,6,8H,5H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal?
2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal has a molecular weight of 236.62 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal is sourced from PubChem (CID 115041825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).