[bis(trifluoromethyl)amino] 4-nitrobenzoate

C9H4F6N2O4 — CID 1230219

IUPAC[bis(trifluoromethyl)amino] 4-nitrobenzoate
SMILESO=C(ON(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H4F6N2O4/c10-8(11,12)17(9(13,14)15)21-7(18)5-1-3-6(4-2-5)16(19)20/h1-4H
InChIKeyIPQDIWVUZZCIAU-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.01
Rot. Bonds3

About [bis(trifluoromethyl)amino] 4-nitrobenzoate

[bis(trifluoromethyl)amino] 4-nitrobenzoate (PubChem CID 1230219) has the molecular formula C9H4F6N2O4 and a molecular weight of 318.13 g/mol. Its IUPAC name is [bis(trifluoromethyl)amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[bis(trifluoromethyl)amino] 4-nitrobenzoate
PubChem CID1230219
Molecular FormulaC9H4F6N2O4
Molecular Weight318.13 g/mol
Exact Mass318.01
IUPAC Name[bis(trifluoromethyl)amino] 4-nitrobenzoate
SMILESO=C(ON(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H4F6N2O4/c10-8(11,12)17(9(13,14)15)21-7(18)5-1-3-6(4-2-5)16(19)20/h1-4H
InChIKeyIPQDIWVUZZCIAU-UHFFFAOYSA-N
XLogP3.01
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate
CID 145084820
[ethyl(propyl)amino] 4-nitrobenzoate
CID 170345186
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
CID 171599764
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
trimethylsilyl 4-nitrobenzoate
CID 12579305
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
cesium;hydride;4-nitrobenzoic acid
CID 174438488
[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
CID 25146806
[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
CID 11823167

Frequently Asked Questions

What is the IUPAC name of [bis(trifluoromethyl)amino] 4-nitrobenzoate?
The IUPAC name of [bis(trifluoromethyl)amino] 4-nitrobenzoate (CID 1230219) is [bis(trifluoromethyl)amino] 4-nitrobenzoate.
What is the SMILES notation for [bis(trifluoromethyl)amino] 4-nitrobenzoate?
The canonical SMILES for [bis(trifluoromethyl)amino] 4-nitrobenzoate is O=C(ON(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [bis(trifluoromethyl)amino] 4-nitrobenzoate?
The InChIKey is IPQDIWVUZZCIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6N2O4/c10-8(11,12)17(9(13,14)15)21-7(18)5-1-3-6(4-2-5)16(19)20/h1-4H.
What are the key properties of [bis(trifluoromethyl)amino] 4-nitrobenzoate?
[bis(trifluoromethyl)amino] 4-nitrobenzoate has a molecular weight of 318.13 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(trifluoromethyl)amino] 4-nitrobenzoate is sourced from PubChem (CID 1230219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).