[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine

C14H12F2N2O3 — CID 82918133

IUPAC[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
SMILESNCc1ccc(OCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12F2N2O3/c15-11-3-1-10(5-12(11)16)8-21-14-4-2-9(7-17)6-13(14)18(19)20/h1-6H,7-8,17H2
InChIKeyNHLWPFOYHDBCED-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.91
Rot. Bonds5

About [4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine

[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine (PubChem CID 82918133) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is [4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine.

Molecular Properties

Compound Name[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
PubChem CID82918133
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
SMILESNCc1ccc(OCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12F2N2O3/c15-11-3-1-10(5-12(11)16)8-21-14-4-2-9(7-17)6-13(14)18(19)20/h1-6H,7-8,17H2
InChIKeyNHLWPFOYHDBCED-UHFFFAOYSA-N
XLogP2.91
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.91
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

[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 82917501
1,2-difluoro-4-[(2-nitrophenoxy)methyl]benzene
CID 78797422
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
CID 107882569
2-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 115513068
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
[3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine
CID 102939411
4-chloro-1-[(3-fluorophenyl)methoxy]-2-nitrobenzene
CID 52891645
(4-but-2-ynoxy-3-nitrophenyl)methanamine
CID 62311127
[4-[(3,5-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 105404109

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine?
The IUPAC name of [4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine (CID 82918133) is [4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine.
What is the SMILES notation for [4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine?
The canonical SMILES for [4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine is NCc1ccc(OCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine?
The InChIKey is NHLWPFOYHDBCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c15-11-3-1-10(5-12(11)16)8-21-14-4-2-9(7-17)6-13(14)18(19)20/h1-6H,7-8,17H2.
What are the key properties of [4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine?
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine has a molecular weight of 294.26 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine is sourced from PubChem (CID 82918133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).