1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene

C25H29F5O2 — CID 58953361

IUPAC1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
SMILESCCCC1CCC(COc2ccc(-c3ccc(OCC)c(F)c3C(F)F)c(F)c2F)CC1
InChIInChI=1S/C25H29F5O2/c1-3-5-15-6-8-16(9-7-15)14-32-20-13-11-18(22(26)24(20)28)17-10-12-19(31-4-2)23(27)21(17)25(29)30/h10-13,15-16,25H,3-9,14H2,1-2H3
InChIKeyGXGUZMDIWJKFHX-UHFFFAOYSA-N
MW456.50 g/mol
LogP8.09
Rot. Bonds9

About 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene

1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene (PubChem CID 58953361) has the molecular formula C25H29F5O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
PubChem CID58953361
Molecular FormulaC25H29F5O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
SMILESCCCC1CCC(COc2ccc(-c3ccc(OCC)c(F)c3C(F)F)c(F)c2F)CC1
InChIInChI=1S/C25H29F5O2/c1-3-5-15-6-8-16(9-7-15)14-32-20-13-11-18(22(26)24(20)28)17-10-12-19(31-4-2)23(27)21(17)25(29)30/h10-13,15-16,25H,3-9,14H2,1-2H3
InChIKeyGXGUZMDIWJKFHX-UHFFFAOYSA-N
XLogP8.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23159713
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-(4-propylcyclohexyl)methanone
CID 118287310
4-[[2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carbaldehyde
CID 102522412
2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967582
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene
CID 58953404
2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967561
2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzonitrile
CID 23052003
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118287284
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone
CID 118287142
3-(cyclohexylmethoxy)-1,2,8-trifluoro-7-[(4-propylcyclohexyl)methoxy]biphenylene
CID 134473076

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene?
The IUPAC name of 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene (CID 58953361) is 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene?
The canonical SMILES for 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene is CCCC1CCC(COc2ccc(-c3ccc(OCC)c(F)c3C(F)F)c(F)c2F)CC1.
What is the InChIKey of 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene?
The InChIKey is GXGUZMDIWJKFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5O2/c1-3-5-15-6-8-16(9-7-15)14-32-20-13-11-18(22(26)24(20)28)17-10-12-19(31-4-2)23(27)21(17)25(29)30/h10-13,15-16,25H,3-9,14H2,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene?
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene has a molecular weight of 456.50 g/mol, XLogP of 8.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene is sourced from PubChem (CID 58953361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).