(3-fluoro-4-methoxy-5-nitrophenyl)methanamine

C8H9FN2O3 — CID 82506050

IUPAC(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
SMILESCOc1c(F)cc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9FN2O3/c1-14-8-6(9)2-5(4-10)3-7(8)11(12)13/h2-3H,4,10H2,1H3
InChIKeyTYXWLOPMEIZQAK-UHFFFAOYSA-N
MW200.17 g/mol
LogP1.20
Rot. Bonds3

About (3-fluoro-4-methoxy-5-nitrophenyl)methanamine

(3-fluoro-4-methoxy-5-nitrophenyl)methanamine (PubChem CID 82506050) has the molecular formula C8H9FN2O3 and a molecular weight of 200.17 g/mol. Its IUPAC name is (3-fluoro-4-methoxy-5-nitrophenyl)methanamine.

Molecular Properties

Compound Name(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
PubChem CID82506050
Molecular FormulaC8H9FN2O3
Molecular Weight200.17 g/mol
Exact Mass200.06
IUPAC Name(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
SMILESCOc1c(F)cc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9FN2O3/c1-14-8-6(9)2-5(4-10)3-7(8)11(12)13/h2-3H,4,10H2,1H3
InChIKeyTYXWLOPMEIZQAK-UHFFFAOYSA-N
XLogP1.20
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 51.20
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-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene
CID 166073962
(3-fluoro-5-iodo-4-methoxyphenyl)methanamine
CID 171010748
[3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine
CID 79880994
[4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine
CID 65429448
4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine
CID 158355686
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
[3-fluoro-4-(5-methoxy-2-nitrophenoxy)phenyl]methanamine
CID 102702881
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
3-bromo-1,4-difluoro-2-methoxy-5-nitrobenzene
CID 170624168
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide
CID 120713867

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxy-5-nitrophenyl)methanamine?
The IUPAC name of (3-fluoro-4-methoxy-5-nitrophenyl)methanamine (CID 82506050) is (3-fluoro-4-methoxy-5-nitrophenyl)methanamine.
What is the SMILES notation for (3-fluoro-4-methoxy-5-nitrophenyl)methanamine?
The canonical SMILES for (3-fluoro-4-methoxy-5-nitrophenyl)methanamine is COc1c(F)cc(CN)cc1[N+](=O)[O-].
What is the InChIKey of (3-fluoro-4-methoxy-5-nitrophenyl)methanamine?
The InChIKey is TYXWLOPMEIZQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O3/c1-14-8-6(9)2-5(4-10)3-7(8)11(12)13/h2-3H,4,10H2,1H3.
What are the key properties of (3-fluoro-4-methoxy-5-nitrophenyl)methanamine?
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine has a molecular weight of 200.17 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxy-5-nitrophenyl)methanamine is sourced from PubChem (CID 82506050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).