1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene

C25H25F5O — CID 59247487

IUPAC1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCCCC1CCC(c2ccc(COc3cc(F)c(C#CC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H25F5O/c1-2-3-17-4-8-19(9-5-17)20-10-6-18(7-11-20)16-31-21-14-23(26)22(24(27)15-21)12-13-25(28,29)30/h6-7,10-11,14-15,17,19H,2-5,8-9,16H2,1H3
InChIKeyBGHOCJIAKUMRMI-UHFFFAOYSA-N
MW436.46 g/mol
LogP7.53
Rot. Bonds6

About 1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene

1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 59247487) has the molecular formula C25H25F5O and a molecular weight of 436.46 g/mol. Its IUPAC name is 1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
PubChem CID59247487
Molecular FormulaC25H25F5O
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Name1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCCCC1CCC(c2ccc(COc3cc(F)c(C#CC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C25H25F5O/c1-2-3-17-4-8-19(9-5-17)20-10-6-18(7-11-20)16-31-21-14-23(26)22(24(27)15-21)12-13-25(28,29)30/h6-7,10-11,14-15,17,19H,2-5,8-9,16H2,1H3
InChIKeyBGHOCJIAKUMRMI-UHFFFAOYSA-N
XLogP7.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-4-[[4-(4-propylcyclohexyl)phenyl]methoxy]benzene
CID 22440333
1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247028
2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 59247704
2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 59246809
5-[4-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247440
1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247553
1-fluoro-3-(4-propylcyclohexyl)-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 139817355
pentafluoro-[4-[[4-(4-propylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane
CID 88523486
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 59246870
1,3-difluoro-2-methyl-5-[[4-(4-methylcyclohexyl)phenyl]methoxy]benzene
CID 118908560
4-[[4-(4-butylcyclohexyl)phenoxy]methyl]-1,2-difluorobenzene
CID 67799683
1,2-difluoro-4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene
CID 67797912

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The IUPAC name of 1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 59247487) is 1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene is CCCC1CCC(c2ccc(COc3cc(F)c(C#CC(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of 1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The InChIKey is BGHOCJIAKUMRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5O/c1-2-3-17-4-8-19(9-5-17)20-10-6-18(7-11-20)16-31-21-14-23(26)22(24(27)15-21)12-13-25(28,29)30/h6-7,10-11,14-15,17,19H,2-5,8-9,16H2,1H3.
What are the key properties of 1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 436.46 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 59247487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).