2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine

C9H11F2N3O2 — CID 115509740

IUPAC2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
SMILESCC(CN)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N3O2/c1-5(4-12)13-8-3-6(10)2-7(11)9(8)14(15)16/h2-3,5,13H,4,12H2,1H3
InChIKeyQRGTTZALAHITKC-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.63
Rot. Bonds4

About 2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine

2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine (PubChem CID 115509740) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is 2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
PubChem CID115509740
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Name2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
SMILESCC(CN)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N3O2/c1-5(4-12)13-8-3-6(10)2-7(11)9(8)14(15)16/h2-3,5,13H,4,12H2,1H3
InChIKeyQRGTTZALAHITKC-UHFFFAOYSA-N
XLogP1.63
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.63
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

N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline
CID 113325521
2-N-(3-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733586
3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline
CID 113466654
3,5-difluoro-2-nitro-N-octan-2-ylaniline
CID 115507826
(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 115508014
3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 115507985
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 83144735
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
CID 115507851
N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine (CID 115509740) is 2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine is CC(CN)Nc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine?
The InChIKey is QRGTTZALAHITKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c1-5(4-12)13-8-3-6(10)2-7(11)9(8)14(15)16/h2-3,5,13H,4,12H2,1H3.
What are the key properties of 2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine?
2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine has a molecular weight of 231.20 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 115509740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).