1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane

C28H35F10NO — CID 72737500

IUPAC1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(N4CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C4)cc3)CC2)CC1
InChIInChI=1S/C28H35F10NO/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(33,34)40-23-14-12-22(13-15-23)39-16-24(29,30)27(35,36)28(37,38)25(31,32)17-39/h12-15,18-21H,2-11,16-17H2,1H3
InChIKeyWIKQOBGFDVNYPI-UHFFFAOYSA-N
MW591.57 g/mol
LogP9.43
Rot. Bonds7

About 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane

1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane (PubChem CID 72737500) has the molecular formula C28H35F10NO and a molecular weight of 591.57 g/mol. Its IUPAC name is 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane.

Molecular Properties

Compound Name1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane
PubChem CID72737500
Molecular FormulaC28H35F10NO
Molecular Weight591.57 g/mol
Exact Mass591.26
IUPAC Name1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(N4CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C4)cc3)CC2)CC1
InChIInChI=1S/C28H35F10NO/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(33,34)40-23-14-12-22(13-15-23)39-16-24(29,30)27(35,36)28(37,38)25(31,32)17-39/h12-15,18-21H,2-11,16-17H2,1H3
InChIKeyWIKQOBGFDVNYPI-UHFFFAOYSA-N
XLogP9.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane
CID 72734966
1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one
CID 59695826
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424
4-[difluoro-[4-[4-(3-propylcyclopentyl)cyclohexyl]cyclohexyl]methoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 58555559
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 18352363
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
CID 121476314
4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoic acid
CID 20721618
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene
CID 20596725
5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90180125
1-(1,1,2,2,2-pentafluoroethoxy)-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18650565
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 90180284
1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
CID 58942461

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane?
The IUPAC name of 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane (CID 72737500) is 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane.
What is the SMILES notation for 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane?
The canonical SMILES for 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane is CCCC1CCC(C2CCC(C(F)(F)Oc3ccc(N4CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C4)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane?
The InChIKey is WIKQOBGFDVNYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F10NO/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(33,34)40-23-14-12-22(13-15-23)39-16-24(29,30)27(35,36)28(37,38)25(31,32)17-39/h12-15,18-21H,2-11,16-17H2,1H3.
What are the key properties of 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane?
1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane has a molecular weight of 591.57 g/mol, XLogP of 9.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane is sourced from PubChem (CID 72737500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).