2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde

C11H7ClF3N3O — CID 118280132

IUPAC2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde
SMILESO=CCc1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C11H7ClF3N3O/c12-8-1-2-9(7(5-8)3-4-19)18-6-10(16-17-18)11(13,14)15/h1-2,4-6H,3H2
InChIKeyVBSYRGQHRYXERF-UHFFFAOYSA-N
MW289.64 g/mol
LogP2.68
Rot. Bonds3

About 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde

2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde (PubChem CID 118280132) has the molecular formula C11H7ClF3N3O and a molecular weight of 289.64 g/mol. Its IUPAC name is 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde
PubChem CID118280132
Molecular FormulaC11H7ClF3N3O
Molecular Weight289.64 g/mol
Exact Mass289.02
IUPAC Name2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde
SMILESO=CCc1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C11H7ClF3N3O/c12-8-1-2-9(7(5-8)3-4-19)18-6-10(16-17-18)11(13,14)15/h1-2,4-6H,3H2
InChIKeyVBSYRGQHRYXERF-UHFFFAOYSA-N
XLogP2.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.64
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde?
The IUPAC name of 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde (CID 118280132) is 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde?
The canonical SMILES for 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde is O=CCc1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1.
What is the InChIKey of 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde?
The InChIKey is VBSYRGQHRYXERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O/c12-8-1-2-9(7(5-8)3-4-19)18-6-10(16-17-18)11(13,14)15/h1-2,4-6H,3H2.
What are the key properties of 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde?
2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde has a molecular weight of 289.64 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetaldehyde is sourced from PubChem (CID 118280132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).