1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene

C31H38F6OS — CID 59592380

IUPAC1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene
SMILESCCCc1cc(C)c(SCC2CCC(c3ccc(C(F)(F)OC4CCC(CF)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C31H38F6OS/c1-3-4-22-15-19(2)30(27(33)16-22)39-18-21-5-9-23(10-6-21)25-13-14-26(29(35)28(25)34)31(36,37)38-24-11-7-20(17-32)8-12-24/h13-16,20-21,23-24H,3-12,17-18H2,1-2H3
InChIKeyMWQGKACIMVSOCD-UHFFFAOYSA-N
MW572.70 g/mol
LogP10.03
Rot. Bonds10

About 1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene

1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene (PubChem CID 59592380) has the molecular formula C31H38F6OS and a molecular weight of 572.70 g/mol. Its IUPAC name is 1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene
PubChem CID59592380
Molecular FormulaC31H38F6OS
Molecular Weight572.70 g/mol
Exact Mass572.25
IUPAC Name1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene
SMILESCCCc1cc(C)c(SCC2CCC(c3ccc(C(F)(F)OC4CCC(CF)CC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C31H38F6OS/c1-3-4-22-15-19(2)30(27(33)16-22)39-18-21-5-9-23(10-6-21)25-13-14-26(29(35)28(25)34)31(36,37)38-24-11-7-20(17-32)8-12-24/h13-16,20-21,23-24H,3-12,17-18H2,1-2H3
InChIKeyMWQGKACIMVSOCD-UHFFFAOYSA-N
XLogP10.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[difluoro-(4-propylcyclohexyl)oxymethyl]-2,3-difluoro-4-methylbenzene
CID 20576292
1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118604522
1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118592730
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222769
1-[difluoro-[4-(3-fluoropropyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
CID 20576240
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-2,3-difluoro-4-methylbenzene
CID 20705610
6-[4-[difluoro-(1,7,8-trifluoro-6-propylnaphthalen-2-yl)methoxy]cyclohexyl]-1,2,3,8-tetrafluoronaphthalene
CID 118900742
2-fluoro-1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 18344256
2,3-difluoro-1-methoxy-4-[4-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 118967051
1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222847
1-ethoxy-2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]cyclohexyl]benzene
CID 58141290
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene?
The IUPAC name of 1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene (CID 59592380) is 1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene.
What is the SMILES notation for 1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene?
The canonical SMILES for 1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene is CCCc1cc(C)c(SCC2CCC(c3ccc(C(F)(F)OC4CCC(CF)CC4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene?
The InChIKey is MWQGKACIMVSOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F6OS/c1-3-4-22-15-19(2)30(27(33)16-22)39-18-21-5-9-23(10-6-21)25-13-14-26(29(35)28(25)34)31(36,37)38-24-11-7-20(17-32)8-12-24/h13-16,20-21,23-24H,3-12,17-18H2,1-2H3.
What are the key properties of 1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene?
1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene has a molecular weight of 572.70 g/mol, XLogP of 10.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-(fluoromethyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-[4-[(2-fluoro-6-methyl-4-propylphenyl)sulfanylmethyl]cyclohexyl]benzene is sourced from PubChem (CID 59592380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).