2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde

C15H13ClFNO — CID 87324117

IUPAC2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde
SMILESCc1c(N)c(-c2ccccc2)c(CC=O)c(F)c1Cl
InChIInChI=1S/C15H13ClFNO/c1-9-13(16)14(17)11(7-8-19)12(15(9)18)10-5-3-2-4-6-10/h2-6,8H,7,18H2,1H3
InChIKeyPKNFEYATVJGBCJ-UHFFFAOYSA-N
MW277.73 g/mol
LogP3.78
Rot. Bonds3

About 2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde

2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde (PubChem CID 87324117) has the molecular formula C15H13ClFNO and a molecular weight of 277.73 g/mol. Its IUPAC name is 2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde
PubChem CID87324117
Molecular FormulaC15H13ClFNO
Molecular Weight277.73 g/mol
Exact Mass277.07
IUPAC Name2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde
SMILESCc1c(N)c(-c2ccccc2)c(CC=O)c(F)c1Cl
InChIInChI=1S/C15H13ClFNO/c1-9-13(16)14(17)11(7-8-19)12(15(9)18)10-5-3-2-4-6-10/h2-6,8H,7,18H2,1H3
InChIKeyPKNFEYATVJGBCJ-UHFFFAOYSA-N
XLogP3.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde?
The IUPAC name of 2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde (CID 87324117) is 2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde.
What is the SMILES notation for 2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde?
The canonical SMILES for 2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde is Cc1c(N)c(-c2ccccc2)c(CC=O)c(F)c1Cl.
What is the InChIKey of 2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde?
The InChIKey is PKNFEYATVJGBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO/c1-9-13(16)14(17)11(7-8-19)12(15(9)18)10-5-3-2-4-6-10/h2-6,8H,7,18H2,1H3.
What are the key properties of 2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde?
2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde has a molecular weight of 277.73 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-chloro-2-fluoro-4-methyl-6-phenylphenyl)acetaldehyde is sourced from PubChem (CID 87324117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).