1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol

C16H13ClF3N5O7 — CID 3119339

IUPAC1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol
SMILESO=[N+]([O-])c1ccc(NCC(O)CNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C16H13ClF3N5O7/c17-11-5-9(23(27)28)1-2-12(11)21-6-10(26)7-22-15-13(24(29)30)3-8(16(18,19)20)4-14(15)25(31)32/h1-5,10,21-22,26H,6-7H2
InChIKeyHWJKKIADPFMTDV-UHFFFAOYSA-N
MW479.76 g/mol
LogP3.97
Rot. Bonds9

About 1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol

1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol (PubChem CID 3119339) has the molecular formula C16H13ClF3N5O7 and a molecular weight of 479.76 g/mol. Its IUPAC name is 1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol
PubChem CID3119339
Molecular FormulaC16H13ClF3N5O7
Molecular Weight479.76 g/mol
Exact Mass479.05
IUPAC Name1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol
SMILESO=[N+]([O-])c1ccc(NCC(O)CNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C16H13ClF3N5O7/c17-11-5-9(23(27)28)1-2-12(11)21-6-10(26)7-22-15-13(24(29)30)3-8(16(18,19)20)4-14(15)25(31)32/h1-5,10,21-22,26H,6-7H2
InChIKeyHWJKKIADPFMTDV-UHFFFAOYSA-N
XLogP3.97
TPSA173.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.76
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
CID 7104383
2-(2-chloro-4-nitroanilino)-1-cyclopropylethanol
CID 55218910
1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol
CID 114093681
N-(2-chloro-4-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769747
2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
CID 168594137
2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid
CID 175705860
1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
CID 103720904
1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol
CID 168639913
1-(4-tert-butyl-2-nitroanilino)-3-chloropropan-2-ol
CID 168601365
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
N,2-dichloro-4-nitroaniline
CID 57242965
N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine
CID 63120881

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol?
The IUPAC name of 1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol (CID 3119339) is 1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol.
What is the SMILES notation for 1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol?
The canonical SMILES for 1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol is O=[N+]([O-])c1ccc(NCC(O)CNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol?
The InChIKey is HWJKKIADPFMTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O7/c17-11-5-9(23(27)28)1-2-12(11)21-6-10(26)7-22-15-13(24(29)30)3-8(16(18,19)20)4-14(15)25(31)32/h1-5,10,21-22,26H,6-7H2.
What are the key properties of 1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol?
1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol has a molecular weight of 479.76 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol is sourced from PubChem (CID 3119339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).