5-formyl-2,3-bis(trifluoromethyl)benzonitrile

C10H3F6NO — CID 134638670

IUPAC5-formyl-2,3-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C=O)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H3F6NO/c11-9(12,13)7-2-5(4-18)1-6(3-17)8(7)10(14,15)16/h1-2,4H
InChIKeyWELLBICVDQFKBI-UHFFFAOYSA-N
MW267.13 g/mol
LogP3.41
Rot. Bonds1

About 5-formyl-2,3-bis(trifluoromethyl)benzonitrile

5-formyl-2,3-bis(trifluoromethyl)benzonitrile (PubChem CID 134638670) has the molecular formula C10H3F6NO and a molecular weight of 267.13 g/mol. Its IUPAC name is 5-formyl-2,3-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-formyl-2,3-bis(trifluoromethyl)benzonitrile
PubChem CID134638670
Molecular FormulaC10H3F6NO
Molecular Weight267.13 g/mol
Exact Mass267.01
IUPAC Name5-formyl-2,3-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C=O)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H3F6NO/c11-9(12,13)7-2-5(4-18)1-6(3-17)8(7)10(14,15)16/h1-2,4H
InChIKeyWELLBICVDQFKBI-UHFFFAOYSA-N
XLogP3.41
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-formyl-2,6-bis(trifluoromethyl)benzonitrile
CID 134638671
5-formyl-3-phenoxy-2-(trifluoromethyl)benzonitrile
CID 118679137
2-fluoro-5-formylbenzene-1,3-dicarbonitrile
CID 154726103
4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 51051320
methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate
CID 134645665
3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde
CID 118837666
5-formyl-2,3-bis(trifluoromethyl)benzenesulfonyl chloride
CID 134638621
2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile
CID 87170517
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171012150
4-formyl-3,5-bis(trifluoromethyl)benzonitrile
CID 119014976
N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]formamide
CID 168651471
2-(difluoromethyl)-6-formyl-5-(trifluoromethyl)pyridine-3-carbonitrile
CID 133106404

Frequently Asked Questions

What is the IUPAC name of 5-formyl-2,3-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 5-formyl-2,3-bis(trifluoromethyl)benzonitrile (CID 134638670) is 5-formyl-2,3-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-formyl-2,3-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-formyl-2,3-bis(trifluoromethyl)benzonitrile is N#Cc1cc(C=O)cc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 5-formyl-2,3-bis(trifluoromethyl)benzonitrile?
The InChIKey is WELLBICVDQFKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F6NO/c11-9(12,13)7-2-5(4-18)1-6(3-17)8(7)10(14,15)16/h1-2,4H.
What are the key properties of 5-formyl-2,3-bis(trifluoromethyl)benzonitrile?
5-formyl-2,3-bis(trifluoromethyl)benzonitrile has a molecular weight of 267.13 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2,3-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134638670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).