3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine

C9H10F3N3O2 — CID 90052204

IUPAC3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine
SMILESNCC(Nc1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)8(5-13)14-6-2-1-3-7(4-6)15(16)17/h1-4,8,14H,5,13H2
InChIKeyPMVWUAYMURLQFP-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.90
Rot. Bonds4

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

3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine (PubChem CID 90052204) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine
PubChem CID90052204
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine
SMILESNCC(Nc1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)8(5-13)14-6-2-1-3-7(4-6)15(16)17/h1-4,8,14H,5,13H2
InChIKeyPMVWUAYMURLQFP-UHFFFAOYSA-N
XLogP1.90
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.90
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

3-(3-nitroanilino)propanal
CID 174734242
[2-hydroxy-2-(3-nitroanilino)ethyl] carbamate
CID 175182114
hydrazine;bis((3-nitrophenyl)hydrazine);hydrate
CID 158997537
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
CID 58015538
CID 58015538
3-nitro-N-octan-4-ylaniline
CID 106026343
3-(3-nitroanilino)propanamide
CID 21238871
1,1,1-trifluoro-4-(3-nitrophenyl)butan-2-amine
CID 117047387
(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
CID 171198017
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(3-nitroanilino)propan-2-yl]-2-(trifluoromethyl)propanamide
CID 3412012
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine (CID 90052204) is 3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine is NCC(Nc1cccc([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine?
The InChIKey is PMVWUAYMURLQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)8(5-13)14-6-2-1-3-7(4-6)15(16)17/h1-4,8,14H,5,13H2.
What are the key properties of 3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine?
3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine has a molecular weight of 249.19 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-N-(3-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 90052204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).