3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde

C8H3ClF4O — CID 736336

IUPAC3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C8H3ClF4O/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-3H
InChIKeyMSZTVIFIFJCNRQ-UHFFFAOYSA-N
MW226.56 g/mol
LogP3.31
Rot. Bonds1

About 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde

3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde (PubChem CID 736336) has the molecular formula C8H3ClF4O and a molecular weight of 226.56 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde
PubChem CID736336
Molecular FormulaC8H3ClF4O
Molecular Weight226.56 g/mol
Exact Mass225.98
IUPAC Name3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C8H3ClF4O/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-3H
InChIKeyMSZTVIFIFJCNRQ-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.56
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde (CID 736336) is 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde is O=Cc1cc(C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde?
The InChIKey is MSZTVIFIFJCNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF4O/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-3H.
What are the key properties of 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde?
3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde has a molecular weight of 226.56 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 736336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).