1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine

C12H10F2N2O3 — CID 43484508

IUPAC1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
SMILESCNC(c1ccc(F)c(F)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H10F2N2O3/c1-15-12(7-2-3-8(13)9(14)6-7)10-4-5-11(19-10)16(17)18/h2-6,12,15H,1H3
InChIKeyXPWWGGVWIUOYEK-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.77
Rot. Bonds4

About 1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine

1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine (PubChem CID 43484508) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
PubChem CID43484508
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
SMILESCNC(c1ccc(F)c(F)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H10F2N2O3/c1-15-12(7-2-3-8(13)9(14)6-7)10-4-5-11(19-10)16(17)18/h2-6,12,15H,1H3
InChIKeyXPWWGGVWIUOYEK-UHFFFAOYSA-N
XLogP2.77
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.77
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-benzyl-5-nitrofuran-2-carboxamide
CID 2796393
3-(4-fluorophenyl)-11-(5-nitrofuran-2-yl)-3,4,10,11-tetrahydro-2H-dibenzo[b,e][1,4]diazepin-1-ol
CID 3144302
5-nitro-N-(2-phenylethyl)furan-2-carboxamide
CID 676060
N-[(4-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
CID 743472
N-allyl-5-(4-nitrophenyl)-2-furamide
CID 2268443
N-allyl-5-(3-nitrophenyl)-2-furamide
CID 2268638
5-nitro-N-{[3-(trifluoromethyl)phenyl]methyl}furan-2-carboxamide
CID 2531916
5-nitro-N-(3-phenylpropyl)furan-2-carboxamide
CID 17146059
5-nitro-N-(2-phenylpropan-2-yl)furan-2-carboxamide
CID 47444766
N-[2-(4-fluorophenyl)propan-2-yl]-5-nitrofuran-2-carboxamide
CID 155533804
5-nitro-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]furan-2-carboxamide
CID 155534353
5-nitro-N-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]furan-2-carboxamide
CID 155546872

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine (CID 43484508) is 1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine is CNC(c1ccc(F)c(F)c1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine?
The InChIKey is XPWWGGVWIUOYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-15-12(7-2-3-8(13)9(14)6-7)10-4-5-11(19-10)16(17)18/h2-6,12,15H,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine?
1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine has a molecular weight of 268.22 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine is sourced from PubChem (CID 43484508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).