2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine

C23H20Cl2FN3O5 — CID 89428139

IUPAC2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
SMILESO=CCc1ccc([N+](=O)[O-])cc1Cl.O=[N+]([O-])c1ccc(CCNCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C15H14ClFN2O2.C8H6ClNO3/c16-15-9-14(19(20)21)6-3-12(15)7-8-18-10-11-1-4-13(17)5-2-11;9-8-5-7(10(12)13)2-1-6(8)3-4-11/h1-6,9,18H,7-8,10H2;1-2,4-5H,3H2
InChIKeyXISHHPAEXCPHQA-UHFFFAOYSA-N
MW508.33 g/mol
LogP5.71
Rot. Bonds9

About 2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine

2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine (PubChem CID 89428139) has the molecular formula C23H20Cl2FN3O5 and a molecular weight of 508.33 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
PubChem CID89428139
Molecular FormulaC23H20Cl2FN3O5
Molecular Weight508.33 g/mol
Exact Mass507.08
IUPAC Name2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
SMILESO=CCc1ccc([N+](=O)[O-])cc1Cl.O=[N+]([O-])c1ccc(CCNCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C15H14ClFN2O2.C8H6ClNO3/c16-15-9-14(19(20)21)6-3-12(15)7-8-18-10-11-1-4-13(17)5-2-11;9-8-5-7(10(12)13)2-1-6(8)3-4-11/h1-6,9,18H,7-8,10H2;1-2,4-5H,3H2
InChIKeyXISHHPAEXCPHQA-UHFFFAOYSA-N
XLogP5.71
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.33
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874829
N'-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292360
2-(4-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367876
N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291539
N-[(4-chloro-2-nitrophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 62101565
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 43462250
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
N-[(2-chloro-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518635
1-(2-chloro-4-nitrophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17297756
2-(2-fluoro-5-nitrophenyl)acetaldehyde
CID 87087844
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635
2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline
CID 107611307

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine (CID 89428139) is 2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine is O=CCc1ccc([N+](=O)[O-])cc1Cl.O=[N+]([O-])c1ccc(CCNCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine?
The InChIKey is XISHHPAEXCPHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2.C8H6ClNO3/c16-15-9-14(19(20)21)6-3-12(15)7-8-18-10-11-1-4-13(17)5-2-11;9-8-5-7(10(12)13)2-1-6(8)3-4-11/h1-6,9,18H,7-8,10H2;1-2,4-5H,3H2.
What are the key properties of 2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine?
2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine has a molecular weight of 508.33 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)acetaldehyde;2-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 89428139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).