[2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine

C14H12ClFN2O3 — CID 114417401

IUPAC[2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
SMILESCc1cc(Oc2cccc(Cl)c2CN)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-8-5-14(11(16)6-12(8)18(19)20)21-13-4-2-3-10(15)9(13)7-17/h2-6H,7,17H2,1H3
InChIKeyMGJQRDMAYFHLRV-UHFFFAOYSA-N
MW310.71 g/mol
LogP3.95
Rot. Bonds4

About [2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine

[2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine (PubChem CID 114417401) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is [2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
PubChem CID114417401
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name[2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
SMILESCc1cc(Oc2cccc(Cl)c2CN)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-8-5-14(11(16)6-12(8)18(19)20)21-13-4-2-3-10(15)9(13)7-17/h2-6H,7,17H2,1H3
InChIKeyMGJQRDMAYFHLRV-UHFFFAOYSA-N
XLogP3.95
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 53.95
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

2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile
CID 114416625
1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088451
[4-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 114417368
[4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
CID 114417321
4-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpyrimidine
CID 114416597
1-[2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]ethanol
CID 114417033
[2-chloro-6-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110298
[2-chloro-6-[(2-methyl-3-nitrophenyl)methoxy]phenyl]methanamine
CID 114318299
2-(2-fluoro-5-methyl-4-nitrophenoxy)-1-phenylethanamine
CID 114416740
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
[2-chloro-6-(2-chlorophenoxy)phenyl]methanamine
CID 28966120
1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene
CID 114417123

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine?
The IUPAC name of [2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine (CID 114417401) is [2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine.
What is the SMILES notation for [2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine?
The canonical SMILES for [2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine is Cc1cc(Oc2cccc(Cl)c2CN)c(F)cc1[N+](=O)[O-].
What is the InChIKey of [2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine?
The InChIKey is MGJQRDMAYFHLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-8-5-14(11(16)6-12(8)18(19)20)21-13-4-2-3-10(15)9(13)7-17/h2-6H,7,17H2,1H3.
What are the key properties of [2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine?
[2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine has a molecular weight of 310.71 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine is sourced from PubChem (CID 114417401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).