1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol

C12H16F3N3O3 — CID 104594276

IUPAC1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
SMILESCC(O)CNCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O3/c1-8(19)7-16-4-5-17-9-2-3-11(18(20)21)10(6-9)12(13,14)15/h2-3,6,8,16-17,19H,4-5,7H2,1H3
InChIKeyHVRKSVDNAUGEHG-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.00
Rot. Bonds7

About 1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol

1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol (PubChem CID 104594276) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
PubChem CID104594276
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
SMILESCC(O)CNCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O3/c1-8(19)7-16-4-5-17-9-2-3-11(18(20)21)10(6-9)12(13,14)15/h2-3,6,8,16-17,19H,4-5,7H2,1H3
InChIKeyHVRKSVDNAUGEHG-UHFFFAOYSA-N
XLogP2.00
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol
CID 66107941
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitro-3-(trifluoromethyl)aniline
CID 115698626
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 63925101
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol?
The IUPAC name of 1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol (CID 104594276) is 1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol.
What is the SMILES notation for 1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol?
The canonical SMILES for 1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol is CC(O)CNCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol?
The InChIKey is HVRKSVDNAUGEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-8(19)7-16-4-5-17-9-2-3-11(18(20)21)10(6-9)12(13,14)15/h2-3,6,8,16-17,19H,4-5,7H2,1H3.
What are the key properties of 1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol?
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol has a molecular weight of 307.27 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol is sourced from PubChem (CID 104594276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).