1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine

C14H12ClFN2O3 — CID 107717664

IUPAC1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)ccc1Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-17-8-9-7-10(16)5-6-13(9)21-14-11(15)3-2-4-12(14)18(19)20/h2-7,17H,8H2,1H3
InChIKeyGMTBTWNHZTZKCT-UHFFFAOYSA-N
MW310.71 g/mol
LogP3.90
Rot. Bonds5

About 1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine

1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine (PubChem CID 107717664) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine
PubChem CID107717664
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)ccc1Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-17-8-9-7-10(16)5-6-13(9)21-14-11(15)3-2-4-12(14)18(19)20/h2-7,17H,8H2,1H3
InChIKeyGMTBTWNHZTZKCT-UHFFFAOYSA-N
XLogP3.90
TPSA64.40 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 ≤ 53.90
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

(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717188
(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanol
CID 107717355
1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717189
1-[5-fluoro-2-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032416
[5-chloro-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717651
1-[2-(3-chlorophenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 43314250
1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032203
1-[2-(3,5-dichlorophenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 43622050
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
1-[5-fluoro-2-(2-methoxyphenoxy)phenyl]-N-methylmethanamine
CID 43314262
2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline
CID 63795168
(1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine
CID 107717146

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine (CID 107717664) is 1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine is CNCc1cc(F)ccc1Oc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine?
The InChIKey is GMTBTWNHZTZKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-17-8-9-7-10(16)5-6-13(9)21-14-11(15)3-2-4-12(14)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine?
1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine has a molecular weight of 310.71 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 107717664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).