N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine

C12H11FN2O3 — CID 107349474

IUPACN-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine
SMILESO=[N+]([O-])c1cccc(CNCc2ccoc2)c1F
InChIInChI=1S/C12H11FN2O3/c13-12-10(2-1-3-11(12)15(16)17)7-14-6-9-4-5-18-8-9/h1-5,8,14H,6-7H2
InChIKeyMKWVEPQAIASSBR-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.62
Rot. Bonds5

About N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine

N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine (PubChem CID 107349474) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine
PubChem CID107349474
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC NameN-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine
SMILESO=[N+]([O-])c1cccc(CNCc2ccoc2)c1F
InChIInChI=1S/C12H11FN2O3/c13-12-10(2-1-3-11(12)15(16)17)7-14-6-9-4-5-18-8-9/h1-5,8,14H,6-7H2
InChIKeyMKWVEPQAIASSBR-UHFFFAOYSA-N
XLogP2.62
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.62
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

N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 107348841
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874828
3-[(2-fluoro-3-nitrophenyl)methylamino]propane-1,2-diol
CID 107349266
4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
CID 107349368
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 107349277
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106399944
1-(furan-3-yl)-N-(furan-3-ylmethyl)methanamine
CID 115607346
N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 107348955
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106429284

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine?
The IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine (CID 107349474) is N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine.
What is the SMILES notation for N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine?
The canonical SMILES for N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine is O=[N+]([O-])c1cccc(CNCc2ccoc2)c1F.
What is the InChIKey of N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine?
The InChIKey is MKWVEPQAIASSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c13-12-10(2-1-3-11(12)15(16)17)7-14-6-9-4-5-18-8-9/h1-5,8,14H,6-7H2.
What are the key properties of N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine?
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine has a molecular weight of 250.23 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine is sourced from PubChem (CID 107349474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).