4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine

C15H17F3N4O2S — CID 90107668

IUPAC4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine
SMILESNC1CCC(N(CC(F)(F)F)c2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C15H17F3N4O2S/c16-15(17,18)8-21(10-3-1-9(19)2-4-10)13-12(22(23)24)7-20-11-5-6-25-14(11)13/h5-7,9-10H,1-4,8,19H2
InChIKeyYESVDMBUWBWKBO-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.84
Rot. Bonds4

About 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine

4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine (PubChem CID 90107668) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine
PubChem CID90107668
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine
SMILESNC1CCC(N(CC(F)(F)F)c2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C15H17F3N4O2S/c16-15(17,18)8-21(10-3-1-9(19)2-4-10)13-12(22(23)24)7-20-11-5-6-25-14(11)13/h5-7,9-10H,1-4,8,19H2
InChIKeyYESVDMBUWBWKBO-UHFFFAOYSA-N
XLogP3.84
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine (CID 90107668) is 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine is NC1CCC(N(CC(F)(F)F)c2c([N+](=O)[O-])cnc3ccsc23)CC1.
What is the InChIKey of 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine?
The InChIKey is YESVDMBUWBWKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2S/c16-15(17,18)8-21(10-3-1-9(19)2-4-10)13-12(22(23)24)7-20-11-5-6-25-14(11)13/h5-7,9-10H,1-4,8,19H2.
What are the key properties of 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine?
4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine has a molecular weight of 374.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-nitrothieno[3,2-b]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 90107668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).