2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde

C20H14ClF4NO — CID 22475332

IUPAC2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde
SMILESO=CCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
InChIInChI=1S/C20H14ClF4NO/c21-16-6-8-18(19(23)14(16)9-10-27)26-11-20(24,25)15-5-7-17(22)13-4-2-1-3-12(13)15/h1-8,10,26H,9,11H2
InChIKeyBJRXXFPSPBHKSF-UHFFFAOYSA-N
MW395.78 g/mol
LogP5.72
Rot. Bonds6

About 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde

2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde (PubChem CID 22475332) has the molecular formula C20H14ClF4NO and a molecular weight of 395.78 g/mol. Its IUPAC name is 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde.

Molecular Properties

Compound Name2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde
PubChem CID22475332
Molecular FormulaC20H14ClF4NO
Molecular Weight395.78 g/mol
Exact Mass395.07
IUPAC Name2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde
SMILESO=CCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
InChIInChI=1S/C20H14ClF4NO/c21-16-6-8-18(19(23)14(16)9-10-27)26-11-20(24,25)15-5-7-17(22)13-4-2-1-3-12(13)15/h1-8,10,26H,9,11H2
InChIKeyBJRXXFPSPBHKSF-UHFFFAOYSA-N
XLogP5.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.78
LogP ≤ 55.72
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-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde?
The IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde (CID 22475332) is 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde.
What is the SMILES notation for 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde?
The canonical SMILES for 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde is O=CCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F.
What is the InChIKey of 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde?
The InChIKey is BJRXXFPSPBHKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4NO/c21-16-6-8-18(19(23)14(16)9-10-27)26-11-20(24,25)15-5-7-17(22)13-4-2-1-3-12(13)15/h1-8,10,26H,9,11H2.
What are the key properties of 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde?
2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde has a molecular weight of 395.78 g/mol, XLogP of 5.72, 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-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetaldehyde is sourced from PubChem (CID 22475332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).