6-chloro-2,3-bis(trifluoromethyl)benzaldehyde

C9H3ClF6O — CID 119021847

IUPAC6-chloro-2,3-bis(trifluoromethyl)benzaldehyde
SMILESO=Cc1c(Cl)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H3ClF6O/c10-6-2-1-5(8(11,12)13)7(4(6)3-17)9(14,15)16/h1-3H
InChIKeyKPNZNTAOVIABDD-UHFFFAOYSA-N
MW276.56 g/mol
LogP4.19
Rot. Bonds1

About 6-chloro-2,3-bis(trifluoromethyl)benzaldehyde

6-chloro-2,3-bis(trifluoromethyl)benzaldehyde (PubChem CID 119021847) has the molecular formula C9H3ClF6O and a molecular weight of 276.56 g/mol. Its IUPAC name is 6-chloro-2,3-bis(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name6-chloro-2,3-bis(trifluoromethyl)benzaldehyde
PubChem CID119021847
Molecular FormulaC9H3ClF6O
Molecular Weight276.56 g/mol
Exact Mass275.98
IUPAC Name6-chloro-2,3-bis(trifluoromethyl)benzaldehyde
SMILESO=Cc1c(Cl)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H3ClF6O/c10-6-2-1-5(8(11,12)13)7(4(6)3-17)9(14,15)16/h1-3H
InChIKeyKPNZNTAOVIABDD-UHFFFAOYSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 54.19
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

4-chloro-2,6-bis(trifluoromethyl)benzaldehyde
CID 118990875
2-bromo-3,4-bis(trifluoromethyl)benzaldehyde
CID 134638660
2,6-dichloro-3-(2,2,2-trifluoroethoxy)benzaldehyde
CID 59803842
2-[6-chloro-2,3-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134655874
7-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde
CID 88879321
2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde
CID 134640560
3-[2,6-dichloro-3-(trifluoromethyl)phenyl]-2-fluoroprop-2-enoate
CID 154177256
2-bromo-1-chloro-3-fluoro-4-(trifluoromethyl)benzene
CID 171032702
2-(2-chloro-4-fluorophenoxy)-6-(trifluoromethyl)benzaldehyde
CID 90314513
2-(2,3-dichlorophenyl)-4-(trifluoromethyl)pyridine-3-carbaldehyde
CID 170837705
2-(2,4-dichlorophenyl)-4-(trifluoromethyl)pyridine-3-carbaldehyde
CID 118802444
3-[(1S)-1-amino-1-hydroxyethyl]-6-chloro-2-hydroxybenzaldehyde
CID 131151292

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,3-bis(trifluoromethyl)benzaldehyde?
The IUPAC name of 6-chloro-2,3-bis(trifluoromethyl)benzaldehyde (CID 119021847) is 6-chloro-2,3-bis(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 6-chloro-2,3-bis(trifluoromethyl)benzaldehyde?
The canonical SMILES for 6-chloro-2,3-bis(trifluoromethyl)benzaldehyde is O=Cc1c(Cl)ccc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 6-chloro-2,3-bis(trifluoromethyl)benzaldehyde?
The InChIKey is KPNZNTAOVIABDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF6O/c10-6-2-1-5(8(11,12)13)7(4(6)3-17)9(14,15)16/h1-3H.
What are the key properties of 6-chloro-2,3-bis(trifluoromethyl)benzaldehyde?
6-chloro-2,3-bis(trifluoromethyl)benzaldehyde has a molecular weight of 276.56 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3-bis(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 119021847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).