1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate

C26H39F5O2 — CID 159915698

IUPAC1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate
SMILESCCCCCC1CCC(C(F)(F)CC2CCC(c3ccc(OC(F)F)c(F)c3)CC2)CC1.O
InChIInChI=1S/C26H37F5O.H2O/c1-2-3-4-5-18-8-13-22(14-9-18)26(30,31)17-19-6-10-20(11-7-19)21-12-15-24(23(27)16-21)32-25(28)29;/h12,15-16,18-20,22,25H,2-11,13-14,17H2,1H3;1H2
InChIKeyITZXTMCBMWRYRA-UHFFFAOYSA-N
MW478.59 g/mol
LogP8.29
Rot. Bonds10

About 1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate

1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate (PubChem CID 159915698) has the molecular formula C26H39F5O2 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate
PubChem CID159915698
Molecular FormulaC26H39F5O2
Molecular Weight478.59 g/mol
Exact Mass478.29
IUPAC Name1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate
SMILESCCCCCC1CCC(C(F)(F)CC2CCC(c3ccc(OC(F)F)c(F)c3)CC2)CC1.O
InChIInChI=1S/C26H37F5O.H2O/c1-2-3-4-5-18-8-13-22(14-9-18)26(30,31)17-19-6-10-20(11-7-19)21-12-15-24(23(27)16-21)32-25(28)29;/h12,15-16,18-20,22,25H,2-11,13-14,17H2,1H3;1H2
InChIKeyITZXTMCBMWRYRA-UHFFFAOYSA-N
XLogP8.29
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate with MolForge

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

Launch Full Analysis

Related Compounds

1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene
CID 22080156
5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 18344446
1-(difluoromethoxy)-4-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-2-fluorobenzene
CID 22941265
1-(difluoromethoxy)-2-fluoro-4-(4-fluorocyclohexyl)benzene;1-(2-fluoroethyl)-4-pentoxycyclohexane
CID 159053657
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 70229872
1-(difluoromethoxy)-4-[2,2-difluoro-2-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18344097
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385149
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
2-(difluoromethoxy)-3-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383660

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate?
The IUPAC name of 1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate (CID 159915698) is 1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate.
What is the SMILES notation for 1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate?
The canonical SMILES for 1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate is CCCCCC1CCC(C(F)(F)CC2CCC(c3ccc(OC(F)F)c(F)c3)CC2)CC1.O.
What is the InChIKey of 1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate?
The InChIKey is ITZXTMCBMWRYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F5O.H2O/c1-2-3-4-5-18-8-13-22(14-9-18)26(30,31)17-19-6-10-20(11-7-19)21-12-15-24(23(27)16-21)32-25(28)29;/h12,15-16,18-20,22,25H,2-11,13-14,17H2,1H3;1H2.
What are the key properties of 1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate?
1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate has a molecular weight of 478.59 g/mol, XLogP of 8.29, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate is sourced from PubChem (CID 159915698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).