2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde

C16H14F3NO — CID 87880886

IUPAC2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde
SMILESO=CC(NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO/c17-16(18,19)14-8-6-13(7-9-14)15(11-21)20-10-12-4-2-1-3-5-12/h1-9,11,15,20H,10H2
InChIKeyCEAUIVGVXWERAZ-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.74
Rot. Bonds5

About 2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde

2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde (PubChem CID 87880886) has the molecular formula C16H14F3NO and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde
PubChem CID87880886
Molecular FormulaC16H14F3NO
Molecular Weight293.29 g/mol
Exact Mass293.10
IUPAC Name2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde
SMILESO=CC(NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO/c17-16(18,19)14-8-6-13(7-9-14)15(11-21)20-10-12-4-2-1-3-5-12/h1-9,11,15,20H,10H2
InChIKeyCEAUIVGVXWERAZ-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.74
H-Bond Donors ≤ 51
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 2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde?
The IUPAC name of 2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde (CID 87880886) is 2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde?
The canonical SMILES for 2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde is O=CC(NCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde?
The InChIKey is CEAUIVGVXWERAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO/c17-16(18,19)14-8-6-13(7-9-14)15(11-21)20-10-12-4-2-1-3-5-12/h1-9,11,15,20H,10H2.
What are the key properties of 2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde?
2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde has a molecular weight of 293.29 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetaldehyde is sourced from PubChem (CID 87880886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).