[4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine

C13H10ClFN2O3 — CID 63992772

IUPAC[4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine
SMILESNCc1ccc(Oc2cc([N+](=O)[O-])ccc2Cl)c(F)c1
InChIInChI=1S/C13H10ClFN2O3/c14-10-3-2-9(17(18)19)6-13(10)20-12-4-1-8(7-16)5-11(12)15/h1-6H,7,16H2
InChIKeyYDWDYTORWNYLCV-UHFFFAOYSA-N
MW296.69 g/mol
LogP3.64
Rot. Bonds4

About [4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine

[4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine (PubChem CID 63992772) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is [4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine
PubChem CID63992772
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC Name[4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine
SMILESNCc1ccc(Oc2cc([N+](=O)[O-])ccc2Cl)c(F)c1
InChIInChI=1S/C13H10ClFN2O3/c14-10-3-2-9(17(18)19)6-13(10)20-12-4-1-8(7-16)5-11(12)15/h1-6H,7,16H2
InChIKeyYDWDYTORWNYLCV-UHFFFAOYSA-N
XLogP3.64
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 53.64
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

[3-(2-fluoro-4-nitrophenoxy)-4-methylphenyl]methanamine
CID 105407172
4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 63992371
2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 61032468
4-(chloromethyl)-2-fluoro-1-(2-methoxy-5-nitrophenoxy)benzene
CID 61031938
[4-(2,4-dichlorophenoxy)-3-fluorophenyl]methanamine
CID 28966222
[3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 61031147
2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 107088099
1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
CID 63565721
4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
CID 54915517
1-chloro-2-(chloromethyl)-3-(2-fluoro-4-nitrophenoxy)benzene
CID 63566971
[3-fluoro-4-(5-methoxy-2-nitrophenoxy)phenyl]methanamine
CID 102702881
3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde
CID 47453575

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine?
The IUPAC name of [4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine (CID 63992772) is [4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine.
What is the SMILES notation for [4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine?
The canonical SMILES for [4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine is NCc1ccc(Oc2cc([N+](=O)[O-])ccc2Cl)c(F)c1.
What is the InChIKey of [4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine?
The InChIKey is YDWDYTORWNYLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c14-10-3-2-9(17(18)19)6-13(10)20-12-4-1-8(7-16)5-11(12)15/h1-6H,7,16H2.
What are the key properties of [4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine?
[4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine has a molecular weight of 296.69 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine is sourced from PubChem (CID 63992772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).