methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate

C14H13F6O3P — CID 90431498

IUPACmethyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(C(F)(F)F)cc(P2(=O)CCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H13F6O3P/c1-23-12(21)11-9(13(15,16)17)6-8(7-10(11)14(18,19)20)24(22)4-2-3-5-24/h6-7H,2-5H2,1H3
InChIKeyBOKYGQSKEBAAFQ-UHFFFAOYSA-N
MW374.22 g/mol
LogP4.29
Rot. Bonds2

About methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate

methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate (PubChem CID 90431498) has the molecular formula C14H13F6O3P and a molecular weight of 374.22 g/mol. Its IUPAC name is methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate
PubChem CID90431498
Molecular FormulaC14H13F6O3P
Molecular Weight374.22 g/mol
Exact Mass374.05
IUPAC Namemethyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1c(C(F)(F)F)cc(P2(=O)CCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H13F6O3P/c1-23-12(21)11-9(13(15,16)17)6-8(7-10(11)14(18,19)20)24(22)4-2-3-5-24/h6-7H,2-5H2,1H3
InChIKeyBOKYGQSKEBAAFQ-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate with MolForge

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Related Compounds

methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697
methyl 4-hydroxy-2,6-bis(trifluoromethyl)benzoate
CID 134639096
methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
CID 143638703
methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate
CID 154645474
methyl 6-oxo-2-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 134666243
methyl 2-cyano-4-sulfanyl-6-(trifluoromethyl)benzoate
CID 134647850
methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
CID 91880964
1-[4-methoxy-2,6-bis(trifluoromethyl)phenyl]ethanone
CID 134640576
methyl 2-(difluoromethyl)-3-methoxy-5-(trifluoromethyl)pyridine-4-carboxylate
CID 133098888
methyl 2,4-bis(trifluoromethyl)-6-trimethylsilyloxypyridine-3-carboxylate
CID 10406262
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
CID 145169423
CID 145169423

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate (CID 90431498) is methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate is COC(=O)c1c(C(F)(F)F)cc(P2(=O)CCCC2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate?
The InChIKey is BOKYGQSKEBAAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6O3P/c1-23-12(21)11-9(13(15,16)17)6-8(7-10(11)14(18,19)20)24(22)4-2-3-5-24/h6-7H,2-5H2,1H3.
What are the key properties of methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate?
methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate has a molecular weight of 374.22 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-oxo-1λ5-phospholan-1-yl)-2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 90431498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).