[3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine

C14H12ClFN2O3 — CID 115951977

IUPAC[3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine
SMILESNCc1cccc(Cl)c1OCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H12ClFN2O3/c15-11-3-1-2-10(7-17)14(11)21-8-9-4-5-13(18(19)20)12(16)6-9/h1-6H,7-8,17H2
InChIKeyMIGXTJNYEOIIJN-UHFFFAOYSA-N
MW310.71 g/mol
LogP3.42
Rot. Bonds5

About [3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine

[3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine (PubChem CID 115951977) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is [3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine
PubChem CID115951977
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name[3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine
SMILESNCc1cccc(Cl)c1OCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H12ClFN2O3/c15-11-3-1-2-10(7-17)14(11)21-8-9-4-5-13(18(19)20)12(16)6-9/h1-6H,7-8,17H2
InChIKeyMIGXTJNYEOIIJN-UHFFFAOYSA-N
XLogP3.42
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene
CID 83051816
[2-[(3-fluoro-4-nitrophenyl)methoxy]-3-methylphenyl]methanamine
CID 115951857
[3-chloro-2-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 115951940
1-chloro-3-(chloromethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 115956577
[3-chloro-2-[(3-methylphenyl)methoxy]phenyl]methanamine
CID 112607698
[2-[(5-bromo-2-fluorophenyl)methoxy]-3-chlorophenyl]methanamine
CID 112607692
[2-[(4-bromo-2-fluorophenyl)methoxy]-3-chlorophenyl]methanamine
CID 112607867
[3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine
CID 79880994
[3-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methanamine
CID 112607809
[3-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methanol
CID 112612722
4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 79022269
1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene
CID 115956808

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine?
The IUPAC name of [3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine (CID 115951977) is [3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine.
What is the SMILES notation for [3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine?
The canonical SMILES for [3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine is NCc1cccc(Cl)c1OCc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of [3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine?
The InChIKey is MIGXTJNYEOIIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c15-11-3-1-2-10(7-17)14(11)21-8-9-4-5-13(18(19)20)12(16)6-9/h1-6H,7-8,17H2.
What are the key properties of [3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine?
[3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine has a molecular weight of 310.71 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine is sourced from PubChem (CID 115951977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).