(5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one

C14H11F5O3 — CID 166159262

IUPAC(5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one
SMILESCOc1c(C2=C(C)[C@](C)(C(F)(F)F)OC2=O)ccc(F)c1F
InChIInChI=1S/C14H11F5O3/c1-6-9(12(20)22-13(6,2)14(17,18)19)7-4-5-8(15)10(16)11(7)21-3/h4-5H,1-3H3/t13-/m1/s1
InChIKeyNAJSQFOELXBZPY-CYBMUJFWSA-N
MW322.23 g/mol
LogP3.62
Rot. Bonds2

About (5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one

(5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one (PubChem CID 166159262) has the molecular formula C14H11F5O3 and a molecular weight of 322.23 g/mol. Its IUPAC name is (5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one.

Molecular Properties

Compound Name(5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one
PubChem CID166159262
Molecular FormulaC14H11F5O3
Molecular Weight322.23 g/mol
Exact Mass322.06
IUPAC Name(5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one
SMILESCOc1c(C2=C(C)[C@](C)(C(F)(F)F)OC2=O)ccc(F)c1F
InChIInChI=1S/C14H11F5O3/c1-6-9(12(20)22-13(6,2)14(17,18)19)7-4-5-8(15)10(16)11(7)21-3/h4-5H,1-3H3/t13-/m1/s1
InChIKeyNAJSQFOELXBZPY-CYBMUJFWSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one?
The IUPAC name of (5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one (CID 166159262) is (5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one.
What is the SMILES notation for (5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one?
The canonical SMILES for (5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one is COc1c(C2=C(C)[C@](C)(C(F)(F)F)OC2=O)ccc(F)c1F.
What is the InChIKey of (5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one?
The InChIKey is NAJSQFOELXBZPY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H11F5O3/c1-6-9(12(20)22-13(6,2)14(17,18)19)7-4-5-8(15)10(16)11(7)21-3/h4-5H,1-3H3/t13-/m1/s1.
What are the key properties of (5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one?
(5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one has a molecular weight of 322.23 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one is sourced from PubChem (CID 166159262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).