methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate

C19H25F3N2O5 — CID 140888433

IUPACmethyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1OCC(F)(F)F
InChIInChI=1S/C19H25F3N2O5/c1-11-5-12(9-18(2,3)8-11)23-14-7-16(29-10-19(20,21)22)13(17(25)28-4)6-15(14)24(26)27/h6-7,11-12,23H,5,8-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyFJLDLTJUUNKAAH-NEPJUHHUSA-N
MW418.41 g/mol
LogP4.95
Rot. Bonds6

About methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate

methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate (PubChem CID 140888433) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
PubChem CID140888433
Molecular FormulaC19H25F3N2O5
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Namemethyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1OCC(F)(F)F
InChIInChI=1S/C19H25F3N2O5/c1-11-5-12(9-18(2,3)8-11)23-14-7-16(29-10-19(20,21)22)13(17(25)28-4)6-15(14)24(26)27/h6-7,11-12,23H,5,8-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyFJLDLTJUUNKAAH-NEPJUHHUSA-N
XLogP4.95
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.95
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 methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate?
The IUPAC name of methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate (CID 140888433) is methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate.
What is the SMILES notation for methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate?
The canonical SMILES for methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate is COC(=O)c1cc([N+](=O)[O-])c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1OCC(F)(F)F.
What is the InChIKey of methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate?
The InChIKey is FJLDLTJUUNKAAH-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H25F3N2O5/c1-11-5-12(9-18(2,3)8-11)23-14-7-16(29-10-19(20,21)22)13(17(25)28-4)6-15(14)24(26)27/h6-7,11-12,23H,5,8-10H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate?
methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate has a molecular weight of 418.41 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-(2,2,2-trifluoroethoxy)-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate is sourced from PubChem (CID 140888433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).