[2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate

C16H15F3N2O4 — CID 174838190

IUPAC[2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate
SMILESCC(CCc1ccc2c(C(F)(F)F)cc([N+](=O)[O-])cc2n1)COC=O
InChIInChI=1S/C16H15F3N2O4/c1-10(8-25-9-22)2-3-11-4-5-13-14(16(17,18)19)6-12(21(23)24)7-15(13)20-11/h4-7,9-10H,2-3,8H2,1H3
InChIKeyHZZOVICPXBJTPX-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.90
Rot. Bonds7

About [2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate

[2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate (PubChem CID 174838190) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is [2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate.

Molecular Properties

Compound Name[2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate
PubChem CID174838190
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Name[2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate
SMILESCC(CCc1ccc2c(C(F)(F)F)cc([N+](=O)[O-])cc2n1)COC=O
InChIInChI=1S/C16H15F3N2O4/c1-10(8-25-9-22)2-3-11-4-5-13-14(16(17,18)19)6-12(21(23)24)7-15(13)20-11/h4-7,9-10H,2-3,8H2,1H3
InChIKeyHZZOVICPXBJTPX-UHFFFAOYSA-N
XLogP3.90
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate?
The IUPAC name of [2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate (CID 174838190) is [2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate.
What is the SMILES notation for [2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate?
The canonical SMILES for [2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate is CC(CCc1ccc2c(C(F)(F)F)cc([N+](=O)[O-])cc2n1)COC=O.
What is the InChIKey of [2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate?
The InChIKey is HZZOVICPXBJTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-10(8-25-9-22)2-3-11-4-5-13-14(16(17,18)19)6-12(21(23)24)7-15(13)20-11/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of [2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate?
[2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate has a molecular weight of 356.30 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate is sourced from PubChem (CID 174838190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).