2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde

C16H13ClF3NO — CID 22475314

IUPAC2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde
SMILESO=CCc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F
InChIInChI=1S/C16H13ClF3NO/c17-13-6-7-14(15(18)12(13)8-9-22)21-10-16(19,20)11-4-2-1-3-5-11/h1-7,9,21H,8,10H2
InChIKeyCBRBBJYUQRLHRA-UHFFFAOYSA-N
MW327.73 g/mol
LogP4.42
Rot. Bonds6

About 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde

2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde (PubChem CID 22475314) has the molecular formula C16H13ClF3NO and a molecular weight of 327.73 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde.

Molecular Properties

Compound Name2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde
PubChem CID22475314
Molecular FormulaC16H13ClF3NO
Molecular Weight327.73 g/mol
Exact Mass327.06
IUPAC Name2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde
SMILESO=CCc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F
InChIInChI=1S/C16H13ClF3NO/c17-13-6-7-14(15(18)12(13)8-9-22)21-10-16(19,20)11-4-2-1-3-5-11/h1-7,9,21H,8,10H2
InChIKeyCBRBBJYUQRLHRA-UHFFFAOYSA-N
XLogP4.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde?
The IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde (CID 22475314) is 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde.
What is the SMILES notation for 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde?
The canonical SMILES for 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde is O=CCc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F.
What is the InChIKey of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde?
The InChIKey is CBRBBJYUQRLHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO/c17-13-6-7-14(15(18)12(13)8-9-22)21-10-16(19,20)11-4-2-1-3-5-11/h1-7,9,21H,8,10H2.
What are the key properties of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde?
2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde has a molecular weight of 327.73 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetaldehyde is sourced from PubChem (CID 22475314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).