N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine

C15H14ClFN2O2 — CID 43462250

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCCc2ccccc2F)c1
InChIInChI=1S/C15H14ClFN2O2/c16-14-6-5-13(19(20)21)9-12(14)10-18-8-7-11-3-1-2-4-15(11)17/h1-6,9,18H,7-8,10H2
InChIKeyNRPFGZMGQWGSEC-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.72
Rot. Bonds6

About N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine

N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 43462250) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID43462250
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCCc2ccccc2F)c1
InChIInChI=1S/C15H14ClFN2O2/c16-14-6-5-13(19(20)21)9-12(14)10-18-8-7-11-3-1-2-4-15(11)17/h1-6,9,18H,7-8,10H2
InChIKeyNRPFGZMGQWGSEC-UHFFFAOYSA-N
XLogP3.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298
N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17294099
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[(2-chlorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 43519911
N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62312822
N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 60975333
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62316932
N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114380977
2-chloro-N-[(2-fluorophenyl)methyl]-5-nitrobenzamide
CID 4794287
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547363
N-[2-(2-fluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 62589948
N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332347

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine (CID 43462250) is N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine is O=[N+]([O-])c1ccc(Cl)c(CNCCc2ccccc2F)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is NRPFGZMGQWGSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c16-14-6-5-13(19(20)21)9-12(14)10-18-8-7-11-3-1-2-4-15(11)17/h1-6,9,18H,7-8,10H2.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 308.74 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 43462250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).