3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde

C11H11F3N2O — CID 87896115

IUPAC3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde
SMILESNC1CN(C=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)8-3-1-2-7(4-8)10-9(15)5-16(10)6-17/h1-4,6,9-10H,5,15H2
InChIKeyKGCJIHWQRCEVQD-UHFFFAOYSA-N
MW244.22 g/mol
LogP1.55
Rot. Bonds2

About 3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde

3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde (PubChem CID 87896115) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde.

Molecular Properties

Compound Name3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde
PubChem CID87896115
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde
SMILESNC1CN(C=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)8-3-1-2-7(4-8)10-9(15)5-16(10)6-17/h1-4,6,9-10H,5,15H2
InChIKeyKGCJIHWQRCEVQD-UHFFFAOYSA-N
XLogP1.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.55
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 3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde?
The IUPAC name of 3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde (CID 87896115) is 3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde.
What is the SMILES notation for 3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde?
The canonical SMILES for 3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde is NC1CN(C=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde?
The InChIKey is KGCJIHWQRCEVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c12-11(13,14)8-3-1-2-7(4-8)10-9(15)5-16(10)6-17/h1-4,6,9-10H,5,15H2.
What are the key properties of 3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde?
3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde has a molecular weight of 244.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(trifluoromethyl)phenyl]azetidine-1-carbaldehyde is sourced from PubChem (CID 87896115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).