6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol

C14H19F3N2O7 — CID 5299795

IUPAC6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol
SMILESCN(CC(O)C(O)C(O)C(O)CO)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19F3N2O7/c1-18(5-10(21)12(23)13(24)11(22)6-20)8-3-2-7(14(15,16)17)4-9(8)19(25)26/h2-4,10-13,20-24H,5-6H2,1H3
InChIKeyRXYPRVAOVPUNSX-UHFFFAOYSA-N
MW384.31 g/mol
LogP-0.51
Rot. Bonds8

About 6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol

6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol (PubChem CID 5299795) has the molecular formula C14H19F3N2O7 and a molecular weight of 384.31 g/mol. Its IUPAC name is 6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol
PubChem CID5299795
Molecular FormulaC14H19F3N2O7
Molecular Weight384.31 g/mol
Exact Mass384.11
IUPAC Name6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol
SMILESCN(CC(O)C(O)C(O)C(O)CO)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19F3N2O7/c1-18(5-10(21)12(23)13(24)11(22)6-20)8-3-2-7(14(15,16)17)4-9(8)19(25)26/h2-4,10-13,20-24H,5-6H2,1H3
InChIKeyRXYPRVAOVPUNSX-UHFFFAOYSA-N
XLogP-0.51
TPSA147.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol?
The IUPAC name of 6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol (CID 5299795) is 6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for 6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol is CN(CC(O)C(O)C(O)C(O)CO)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol?
The InChIKey is RXYPRVAOVPUNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O7/c1-18(5-10(21)12(23)13(24)11(22)6-20)8-3-2-7(14(15,16)17)4-9(8)19(25)26/h2-4,10-13,20-24H,5-6H2,1H3.
What are the key properties of 6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol?
6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol has a molecular weight of 384.31 g/mol, XLogP of -0.51, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 5299795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).