1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene

C14H12F8O — CID 138981104

IUPAC1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene
SMILESCC[C@H](C=C(F)F)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H12F8O/c1-2-8(3-12(15)16)7-23-11-5-9(13(17,18)19)4-10(6-11)14(20,21)22/h3-6,8H,2,7H2,1H3/t8-/m1/s1
InChIKeyJGLIBVMQOGJSGX-MRVPVSSYSA-N
MW348.23 g/mol
LogP5.91
Rot. Bonds5

About 1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene

1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene (PubChem CID 138981104) has the molecular formula C14H12F8O and a molecular weight of 348.23 g/mol. Its IUPAC name is 1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene
PubChem CID138981104
Molecular FormulaC14H12F8O
Molecular Weight348.23 g/mol
Exact Mass348.08
IUPAC Name1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene
SMILESCC[C@H](C=C(F)F)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H12F8O/c1-2-8(3-12(15)16)7-23-11-5-9(13(17,18)19)4-10(6-11)14(20,21)22/h3-6,8H,2,7H2,1H3/t8-/m1/s1
InChIKeyJGLIBVMQOGJSGX-MRVPVSSYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.23
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene (CID 138981104) is 1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene is CC[C@H](C=C(F)F)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is JGLIBVMQOGJSGX-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H12F8O/c1-2-8(3-12(15)16)7-23-11-5-9(13(17,18)19)4-10(6-11)14(20,21)22/h3-6,8H,2,7H2,1H3/t8-/m1/s1.
What are the key properties of 1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene?
1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 348.23 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-ethyl-4,4-difluorobut-3-enoxy]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 138981104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).