6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene

C21H27F5O — CID 142695428

IUPAC6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
SMILESCCCC1CC2CCC(c3ccc(OCC)c(F)c3F)C(F)C(F)(F)C2C1
InChIInChI=1S/C21H27F5O/c1-3-5-12-10-13-6-7-15(20(24)21(25,26)16(13)11-12)14-8-9-17(27-4-2)19(23)18(14)22/h8-9,12-13,15-16,20H,3-7,10-11H2,1-2H3
InChIKeyYRCWMZWJWOSSMW-UHFFFAOYSA-N
MW390.44 g/mol
LogP6.66
Rot. Bonds5

About 6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene

6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene (PubChem CID 142695428) has the molecular formula C21H27F5O and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene.

Molecular Properties

Compound Name6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
PubChem CID142695428
Molecular FormulaC21H27F5O
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
SMILESCCCC1CC2CCC(c3ccc(OCC)c(F)c3F)C(F)C(F)(F)C2C1
InChIInChI=1S/C21H27F5O/c1-3-5-12-10-13-6-7-15(20(24)21(25,26)16(13)11-12)14-8-9-17(27-4-2)19(23)18(14)22/h8-9,12-13,15-16,20H,3-7,10-11H2,1-2H3
InChIKeyYRCWMZWJWOSSMW-UHFFFAOYSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene with MolForge

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Related Compounds

1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 130261244
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
2,3-difluoro-1,4-bis[(3-propylcyclobutyl)methoxy]benzene
CID 153282428
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967195
(2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane
CID 122215540
2-[(4-ethyl-2,3-difluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967207
1-ethoxy-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3,3-difluorocyclohexyl]-2,3-difluorobenzene
CID 130261604
2-[4-[(2,3-difluoro-4-methylphenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967271
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967247
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967376
N-[4-[4-(4-ethoxy-2,3-difluorophenyl)-3-methylcyclohexyl]cyclohexyl]methanimine
CID 129253055

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene?
The IUPAC name of 6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene (CID 142695428) is 6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene.
What is the SMILES notation for 6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene?
The canonical SMILES for 6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene is CCCC1CC2CCC(c3ccc(OCC)c(F)c3F)C(F)C(F)(F)C2C1.
What is the InChIKey of 6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene?
The InChIKey is YRCWMZWJWOSSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F5O/c1-3-5-12-10-13-6-7-15(20(24)21(25,26)16(13)11-12)14-8-9-17(27-4-2)19(23)18(14)22/h8-9,12-13,15-16,20H,3-7,10-11H2,1-2H3.
What are the key properties of 6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene?
6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene has a molecular weight of 390.44 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-2,3-difluorophenyl)-7,8,8-trifluoro-2-propyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene is sourced from PubChem (CID 142695428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).