5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine

C9H9F4N3O2 — CID 114169910

IUPAC5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine
SMILESNc1cc(NCC(F)(F)C(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H9F4N3O2/c10-8(11)9(12,13)4-15-6-1-5(14)2-7(3-6)16(17)18/h1-3,8,15H,4,14H2
InChIKeyLKVDPHYLOZOTRD-UHFFFAOYSA-N
MW267.18 g/mol
LogP2.49
Rot. Bonds5

About 5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine

5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine (PubChem CID 114169910) has the molecular formula C9H9F4N3O2 and a molecular weight of 267.18 g/mol. Its IUPAC name is 5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine
PubChem CID114169910
Molecular FormulaC9H9F4N3O2
Molecular Weight267.18 g/mol
Exact Mass267.06
IUPAC Name5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine
SMILESNc1cc(NCC(F)(F)C(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H9F4N3O2/c10-8(11)9(12,13)4-15-6-1-5(14)2-7(3-6)16(17)18/h1-3,8,15H,4,14H2
InChIKeyLKVDPHYLOZOTRD-UHFFFAOYSA-N
XLogP2.49
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106258424
3-(3-amino-5-nitroanilino)propan-1-ol
CID 80772379
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-5-nitrobenzene-1,3-diamine
CID 80832234
3-(3-amino-5-nitroanilino)-2-hydroxypropanamide
CID 106178890
3-(3-amino-5-nitroanilino)-N-methylpropanamide
CID 80819210
ethyl 3-(3-amino-5-nitroanilino)propanoate
CID 80817127
5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
CID 80812739
4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol
CID 80851148
3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80804045
3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80765251
5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106293292

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine?
The IUPAC name of 5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine (CID 114169910) is 5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine.
What is the SMILES notation for 5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine?
The canonical SMILES for 5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine is Nc1cc(NCC(F)(F)C(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine?
The InChIKey is LKVDPHYLOZOTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N3O2/c10-8(11)9(12,13)4-15-6-1-5(14)2-7(3-6)16(17)18/h1-3,8,15H,4,14H2.
What are the key properties of 5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine?
5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine has a molecular weight of 267.18 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine is sourced from PubChem (CID 114169910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).