N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine

C15H14ClFN2O2 — CID 43462339

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCC(NCc1cc([N+](=O)[O-])ccc1Cl)c1cccc(F)c1
InChIInChI=1S/C15H14ClFN2O2/c1-10(11-3-2-4-13(17)7-11)18-9-12-8-14(19(20)21)5-6-15(12)16/h2-8,10,18H,9H2,1H3
InChIKeyJIHJUXCKGSYQGW-UHFFFAOYSA-N
MW308.74 g/mol
LogP4.24
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine

N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine (PubChem CID 43462339) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
PubChem CID43462339
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCC(NCc1cc([N+](=O)[O-])ccc1Cl)c1cccc(F)c1
InChIInChI=1S/C15H14ClFN2O2/c1-10(11-3-2-4-13(17)7-11)18-9-12-8-14(19(20)21)5-6-15(12)16/h2-8,10,18H,9H2,1H3
InChIKeyJIHJUXCKGSYQGW-UHFFFAOYSA-N
XLogP4.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-5-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43462312
N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 55121818
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine
CID 78953005
N-[(2,3-dichlorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43080559
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43462310
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 115761361
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 102615845
1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 82887406
1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 43079998

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine (CID 43462339) is N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine is CC(NCc1cc([N+](=O)[O-])ccc1Cl)c1cccc(F)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The InChIKey is JIHJUXCKGSYQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-10(11-3-2-4-13(17)7-11)18-9-12-8-14(19(20)21)5-6-15(12)16/h2-8,10,18H,9H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine has a molecular weight of 308.74 g/mol, XLogP of 4.24, 5 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]-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 43462339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).