4-formyl-2,6-bis(trifluoromethyl)benzonitrile

C10H3F6NO — CID 134638671

IUPAC4-formyl-2,6-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(F)(F)F)cc(C=O)cc1C(F)(F)F
InChIInChI=1S/C10H3F6NO/c11-9(12,13)7-1-5(4-18)2-8(6(7)3-17)10(14,15)16/h1-2,4H
InChIKeyMOZLJMYRPNCTNI-UHFFFAOYSA-N
MW267.13 g/mol
LogP3.41
Rot. Bonds1

About 4-formyl-2,6-bis(trifluoromethyl)benzonitrile

4-formyl-2,6-bis(trifluoromethyl)benzonitrile (PubChem CID 134638671) has the molecular formula C10H3F6NO and a molecular weight of 267.13 g/mol. Its IUPAC name is 4-formyl-2,6-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-formyl-2,6-bis(trifluoromethyl)benzonitrile
PubChem CID134638671
Molecular FormulaC10H3F6NO
Molecular Weight267.13 g/mol
Exact Mass267.01
IUPAC Name4-formyl-2,6-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(F)(F)F)cc(C=O)cc1C(F)(F)F
InChIInChI=1S/C10H3F6NO/c11-9(12,13)7-1-5(4-18)2-8(6(7)3-17)10(14,15)16/h1-2,4H
InChIKeyMOZLJMYRPNCTNI-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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Frequently Asked Questions

What is the IUPAC name of 4-formyl-2,6-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 4-formyl-2,6-bis(trifluoromethyl)benzonitrile (CID 134638671) is 4-formyl-2,6-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-formyl-2,6-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-formyl-2,6-bis(trifluoromethyl)benzonitrile is N#Cc1c(C(F)(F)F)cc(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-formyl-2,6-bis(trifluoromethyl)benzonitrile?
The InChIKey is MOZLJMYRPNCTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F6NO/c11-9(12,13)7-1-5(4-18)2-8(6(7)3-17)10(14,15)16/h1-2,4H.
What are the key properties of 4-formyl-2,6-bis(trifluoromethyl)benzonitrile?
4-formyl-2,6-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 4-formyl-2,6-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134638671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).