1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene

C28H26F6O — CID 118601479

IUPAC1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccc(C3CCC(C(F)(F)Oc4ccc(F)c(F)c4)CC3)c(F)c2F)cc1
InChIInChI=1S/C28H26F6O/c1-2-3-17-4-6-18(7-5-17)22-13-14-23(27(32)26(22)31)19-8-10-20(11-9-19)28(33,34)35-21-12-15-24(29)25(30)16-21/h4-7,12-16,19-20H,2-3,8-11H2,1H3
InChIKeyLOWPILMQJBRTIC-UHFFFAOYSA-N
MW492.50 g/mol
LogP8.81
Rot. Bonds7

About 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene

1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene (PubChem CID 118601479) has the molecular formula C28H26F6O and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene.

Molecular Properties

Compound Name1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene
PubChem CID118601479
Molecular FormulaC28H26F6O
Molecular Weight492.50 g/mol
Exact Mass492.19
IUPAC Name1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccc(C3CCC(C(F)(F)Oc4ccc(F)c(F)c4)CC3)c(F)c2F)cc1
InChIInChI=1S/C28H26F6O/c1-2-3-17-4-6-18(7-5-17)22-13-14-23(27(32)26(22)31)19-8-10-20(11-9-19)28(33,34)35-21-12-15-24(29)25(30)16-21/h4-7,12-16,19-20H,2-3,8-11H2,1H3
InChIKeyLOWPILMQJBRTIC-UHFFFAOYSA-N
XLogP8.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]cyclohexyl]-2-fluoro-4-(2-fluoro-4-propylphenyl)benzene
CID 134222364
1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 118861304
2,3-difluoro-1-(4-propylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065276
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene
CID 135223725
4-[difluoro-(4-methylcyclohexyl)methoxy]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 59641363
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 121354195
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065275
[3-fluoro-4-(oxiran-2-yl)phenyl] 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylate
CID 88964109
1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene
CID 89430400

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
The IUPAC name of 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene (CID 118601479) is 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene.
What is the SMILES notation for 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
The canonical SMILES for 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene is CCCc1ccc(-c2ccc(C3CCC(C(F)(F)Oc4ccc(F)c(F)c4)CC3)c(F)c2F)cc1.
What is the InChIKey of 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
The InChIKey is LOWPILMQJBRTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6O/c1-2-3-17-4-6-18(7-5-17)22-13-14-23(27(32)26(22)31)19-8-10-20(11-9-19)28(33,34)35-21-12-15-24(29)25(30)16-21/h4-7,12-16,19-20H,2-3,8-11H2,1H3.
What are the key properties of 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene has a molecular weight of 492.50 g/mol, XLogP of 8.81, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene is sourced from PubChem (CID 118601479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).