3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid

C17H18F3N3O4 — CID 66897465

IUPAC3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESNc1cccc(NCCCc2cccc([N+](=O)[O-])c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O2.C2HF3O2/c16-13-6-2-7-14(11-13)17-9-3-5-12-4-1-8-15(10-12)18(19)20;3-2(4,5)1(6)7/h1-2,4,6-8,10-11,17H,3,5,9,16H2;(H,6,7)
InChIKeyWWFKQRKFLGRNAD-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.86
Rot. Bonds6

About 3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid

3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 66897465) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID66897465
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESNc1cccc(NCCCc2cccc([N+](=O)[O-])c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O2.C2HF3O2/c16-13-6-2-7-14(11-13)17-9-3-5-12-4-1-8-15(10-12)18(19)20;3-2(4,5)1(6)7/h1-2,4,6-8,10-11,17H,3,5,9,16H2;(H,6,7)
InChIKeyWWFKQRKFLGRNAD-UHFFFAOYSA-N
XLogP3.86
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-nitroanilino)ethyl]benzoic acid
CID 63794948
3-(3-aminophenyl)-N-(3-nitrophenyl)propanamide
CID 115341147
3-(3-nitroanilino)propan-1-ol
CID 13409919
3-N-(5-phenylpentyl)benzene-1,3-diamine
CID 59708329
3-(3-nitroanilino)propanoic acid
CID 3428930
6-(3-nitrophenyl)-3-oxohexanoic acid
CID 174459933
8-(3-nitrophenyl)octanoic acid
CID 57120738
3-(3-nitroanilino)propanamide
CID 21238871
3-N-[3-(3-aminoanilino)propyl]benzene-1,3-diamine
CID 12040476
[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
CID 66880539
nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
[3-[(3-nitrophenyl)methylamino]phenyl]urea
CID 43744457

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid (CID 66897465) is 3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid is Nc1cccc(NCCCc2cccc([N+](=O)[O-])c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is WWFKQRKFLGRNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2.C2HF3O2/c16-13-6-2-7-14(11-13)17-9-3-5-12-4-1-8-15(10-12)18(19)20;3-2(4,5)1(6)7/h1-2,4,6-8,10-11,17H,3,5,9,16H2;(H,6,7).
What are the key properties of 3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid?
3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 385.34 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66897465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).