3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde

C9H6ClF3O — CID 130236808

IUPAC3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde
SMILESO=Cc1cc(Cl)cc(CC(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O/c10-8-2-6(4-9(11,12)13)1-7(3-8)5-14/h1-3,5H,4H2
InChIKeyRITJQKGKMNXFQQ-UHFFFAOYSA-N
MW222.59 g/mol
LogP3.26
Rot. Bonds2

About 3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde

3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde (PubChem CID 130236808) has the molecular formula C9H6ClF3O and a molecular weight of 222.59 g/mol. Its IUPAC name is 3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde
PubChem CID130236808
Molecular FormulaC9H6ClF3O
Molecular Weight222.59 g/mol
Exact Mass222.01
IUPAC Name3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde
SMILESO=Cc1cc(Cl)cc(CC(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O/c10-8-2-6(4-9(11,12)13)1-7(3-8)5-14/h1-3,5H,4H2
InChIKeyRITJQKGKMNXFQQ-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.59
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

3-Chlorobenzaldehyde
CID 11477
3-(Trifluoromethyl)benzaldehyde
CID 67990
Ethanone, 1-(4-chlorophenyl)-2,2,2-trifluoro-
CID 67578
1-(3,5-Dichlorophenyl)-2,2,2-trifluoroethan-1-one
CID 2758231
3,5-Dichlorobenzaldehyde
CID 35746
2-Chloro-4-fluorobenzaldehyde
CID 145024
4-Chloro-2-fluorobenzaldehyde
CID 2724908
3'-Chloro-[1,1'-biphenyl]-4-carbaldehyde
CID 1392533
3,5-Bis(trifluoromethyl)benzaldehyde
CID 136247
2-(3-Chlorophenyl)acetaldehyde
CID 11579165
3'-Chlorobiphenyl-2-carbaldehyde
CID 1392515
3-(4-Chlorophenyl)benzaldehyde
CID 1394238

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde?
The IUPAC name of 3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde (CID 130236808) is 3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde.
What is the SMILES notation for 3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde?
The canonical SMILES for 3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde is O=Cc1cc(Cl)cc(CC(F)(F)F)c1.
What is the InChIKey of 3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde?
The InChIKey is RITJQKGKMNXFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O/c10-8-2-6(4-9(11,12)13)1-7(3-8)5-14/h1-3,5H,4H2.
What are the key properties of 3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde?
3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde has a molecular weight of 222.59 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2,2,2-trifluoroethyl)benzaldehyde is sourced from PubChem (CID 130236808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).