4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C14H19F6NO3 — CID 175585295

IUPAC4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESC=CCCC(F)C(C(F)F)(C1COC(C)(C)N1C(=O)O)C(F)(F)F
InChIInChI=1S/C14H19F6NO3/c1-4-5-6-8(15)13(10(16)17,14(18,19)20)9-7-24-12(2,3)21(9)11(22)23/h4,8-10H,1,5-7H2,2-3H3,(H,22,23)
InChIKeyPVXDJQHOXJNCOR-UHFFFAOYSA-N
MW363.30 g/mol
LogP4.22
Rot. Bonds6

About 4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 175585295) has the molecular formula C14H19F6NO3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID175585295
Molecular FormulaC14H19F6NO3
Molecular Weight363.30 g/mol
Exact Mass363.13
IUPAC Name4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESC=CCCC(F)C(C(F)F)(C1COC(C)(C)N1C(=O)O)C(F)(F)F
InChIInChI=1S/C14H19F6NO3/c1-4-5-6-8(15)13(10(16)17,14(18,19)20)9-7-24-12(2,3)21(9)11(22)23/h4,8-10H,1,5-7H2,2-3H3,(H,22,23)
InChIKeyPVXDJQHOXJNCOR-UHFFFAOYSA-N
XLogP4.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 175585295) is 4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is C=CCCC(F)C(C(F)F)(C1COC(C)(C)N1C(=O)O)C(F)(F)F.
What is the InChIKey of 4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is PVXDJQHOXJNCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F6NO3/c1-4-5-6-8(15)13(10(16)17,14(18,19)20)9-7-24-12(2,3)21(9)11(22)23/h4,8-10H,1,5-7H2,2-3H3,(H,22,23).
What are the key properties of 4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 363.30 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-1,1,1,3-tetrafluorohept-6-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 175585295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).