1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde

C17H15F2NO — CID 178151888

IUPAC1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde
SMILESO=CC1CN(c2ccc(-c3ccccc3C(F)F)cc2)C1
InChIInChI=1S/C17H15F2NO/c18-17(19)16-4-2-1-3-15(16)13-5-7-14(8-6-13)20-9-12(10-20)11-21/h1-8,11-12,17H,9-10H2
InChIKeyTXAHEWQQVNQWKQ-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.93
Rot. Bonds4

About 1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde

1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde (PubChem CID 178151888) has the molecular formula C17H15F2NO and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde
PubChem CID178151888
Molecular FormulaC17H15F2NO
Molecular Weight287.31 g/mol
Exact Mass287.11
IUPAC Name1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde
SMILESO=CC1CN(c2ccc(-c3ccccc3C(F)F)cc2)C1
InChIInChI=1S/C17H15F2NO/c18-17(19)16-4-2-1-3-15(16)13-5-7-14(8-6-13)20-9-12(10-20)11-21/h1-8,11-12,17H,9-10H2
InChIKeyTXAHEWQQVNQWKQ-UHFFFAOYSA-N
XLogP3.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.93
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 1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde?
The IUPAC name of 1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde (CID 178151888) is 1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde.
What is the SMILES notation for 1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde?
The canonical SMILES for 1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde is O=CC1CN(c2ccc(-c3ccccc3C(F)F)cc2)C1.
What is the InChIKey of 1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde?
The InChIKey is TXAHEWQQVNQWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO/c18-17(19)16-4-2-1-3-15(16)13-5-7-14(8-6-13)20-9-12(10-20)11-21/h1-8,11-12,17H,9-10H2.
What are the key properties of 1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde?
1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde has a molecular weight of 287.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(difluoromethyl)phenyl]phenyl]azetidine-3-carbaldehyde is sourced from PubChem (CID 178151888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).