2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine

C11H15F2N3O2 — CID 65190961

IUPAC2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine
SMILESCCC(CN)Nc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C11H15F2N3O2/c1-2-7(6-14)15-10-4-3-8(16(17)18)5-9(10)11(12)13/h3-5,7,11,15H,2,6,14H2,1H3
InChIKeyZVXFKYQMTNUZBV-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.68
Rot. Bonds6

About 2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine

2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine (PubChem CID 65190961) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine
PubChem CID65190961
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine
SMILESCCC(CN)Nc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C11H15F2N3O2/c1-2-7(6-14)15-10-4-3-8(16(17)18)5-9(10)11(12)13/h3-5,7,11,15H,2,6,14H2,1H3
InChIKeyZVXFKYQMTNUZBV-UHFFFAOYSA-N
XLogP2.68
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.68
H-Bond Donors ≤ 52
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

2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55230036
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
CID 63735960
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide
CID 63735288
2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
CID 63750417
2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
CID 80704672
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide
CID 63748992
2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
CID 66093296
3-(2-fluoro-4-nitroanilino)pentan-1-ol
CID 113240569

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine?
The IUPAC name of 2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine (CID 65190961) is 2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine.
What is the SMILES notation for 2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine?
The canonical SMILES for 2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine is CCC(CN)Nc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine?
The InChIKey is ZVXFKYQMTNUZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c1-2-7(6-14)15-10-4-3-8(16(17)18)5-9(10)11(12)13/h3-5,7,11,15H,2,6,14H2,1H3.
What are the key properties of 2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine?
2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine has a molecular weight of 259.26 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine is sourced from PubChem (CID 65190961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).