methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate

C14H11F6NO5 — CID 73292480

IUPACmethyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate
SMILESCOC(=O)C(CCC(=O)c1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H11F6NO5/c1-26-11(23)12(13(15,16)17,14(18,19)20)6-5-10(22)8-3-2-4-9(7-8)21(24)25/h2-4,7H,5-6H2,1H3
InChIKeyNGVQNSOEYWZTFQ-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.84
Rot. Bonds6

About methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate

methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate (PubChem CID 73292480) has the molecular formula C14H11F6NO5 and a molecular weight of 387.23 g/mol. Its IUPAC name is methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate
PubChem CID73292480
Molecular FormulaC14H11F6NO5
Molecular Weight387.23 g/mol
Exact Mass387.05
IUPAC Namemethyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate
SMILESCOC(=O)C(CCC(=O)c1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H11F6NO5/c1-26-11(23)12(13(15,16)17,14(18,19)20)6-5-10(22)8-3-2-4-9(7-8)21(24)25/h2-4,7H,5-6H2,1H3
InChIKeyNGVQNSOEYWZTFQ-UHFFFAOYSA-N
XLogP3.84
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
1-(3-nitrophenyl)hexan-1-one
CID 12026868
ethane;methyl 3-nitrobenzoate
CID 166455377
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate
CID 121000620
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate
CID 160632491
3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one
CID 110177834
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate?
The IUPAC name of methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate (CID 73292480) is methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate?
The canonical SMILES for methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate is COC(=O)C(CCC(=O)c1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate?
The InChIKey is NGVQNSOEYWZTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NO5/c1-26-11(23)12(13(15,16)17,14(18,19)20)6-5-10(22)8-3-2-4-9(7-8)21(24)25/h2-4,7H,5-6H2,1H3.
What are the key properties of methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate?
methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate has a molecular weight of 387.23 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate is sourced from PubChem (CID 73292480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).