[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone

C25H35F3O2 — CID 118287325

IUPAC[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone
SMILESCCCC1CCC(C2CCC(C(=O)c3ccc(OCC)c(F)c3C(F)F)CC2)CC1
InChIInChI=1S/C25H35F3O2/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)24(29)20-14-15-21(30-4-2)23(26)22(20)25(27)28/h14-19,25H,3-13H2,1-2H3
InChIKeyRZHLYARRNILRKT-UHFFFAOYSA-N
MW424.55 g/mol
LogP7.76
Rot. Bonds8

About [2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone

[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone (PubChem CID 118287325) has the molecular formula C25H35F3O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is [2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone
PubChem CID118287325
Molecular FormulaC25H35F3O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone
SMILESCCCC1CCC(C2CCC(C(=O)c3ccc(OCC)c(F)c3C(F)F)CC2)CC1
InChIInChI=1S/C25H35F3O2/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)24(29)20-14-15-21(30-4-2)23(26)22(20)25(27)28/h14-19,25H,3-13H2,1-2H3
InChIKeyRZHLYARRNILRKT-UHFFFAOYSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-(4-propylcyclohexyl)methanone
CID 118287310
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-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
CID 118287269
[4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 118287135
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone
CID 118287142
1-[2-(difluoromethyl)-3-fluoro-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]phenyl]propan-1-one
CID 118287289
1-[2-(difluoromethyl)-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118287285
1-[3-fluoro-2-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118283761
(4-propylcyclohexyl) 4-[6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 67967374
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 58953361
(4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 67967246
1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118287316

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone?
The IUPAC name of [2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone (CID 118287325) is [2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone.
What is the SMILES notation for [2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone?
The canonical SMILES for [2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone is CCCC1CCC(C2CCC(C(=O)c3ccc(OCC)c(F)c3C(F)F)CC2)CC1.
What is the InChIKey of [2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone?
The InChIKey is RZHLYARRNILRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3O2/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)24(29)20-14-15-21(30-4-2)23(26)22(20)25(27)28/h14-19,25H,3-13H2,1-2H3.
What are the key properties of [2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone?
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone has a molecular weight of 424.55 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone is sourced from PubChem (CID 118287325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).