5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane

C21H17F5O — CID 70955843

IUPAC5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane
SMILESCC1CCC(c2ccc(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)cc2)CO1
InChIInChI=1S/C21H17F5O/c1-13-2-3-16(12-27-13)14-4-6-15(7-5-14)17-10-19(22)18(20(23)11-17)8-9-21(24,25)26/h4-7,10-11,13,16H,2-3,12H2,1H3
InChIKeyROEYGBHPOTUASP-UHFFFAOYSA-N
MW380.36 g/mol
LogP5.83
Rot. Bonds2

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

5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane (PubChem CID 70955843) has the molecular formula C21H17F5O and a molecular weight of 380.36 g/mol. Its IUPAC name is 5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane.

Molecular Properties

Compound Name5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane
PubChem CID70955843
Molecular FormulaC21H17F5O
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane
SMILESCC1CCC(c2ccc(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)cc2)CO1
InChIInChI=1S/C21H17F5O/c1-13-2-3-16(12-27-13)14-4-6-15(7-5-14)17-10-19(22)18(20(23)11-17)8-9-21(24,25)26/h4-7,10-11,13,16H,2-3,12H2,1H3
InChIKeyROEYGBHPOTUASP-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.36
LogP ≤ 55.83
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

2-methyl-5-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxane
CID 138468448
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-methyl-5-[4-(4-methylcyclohexyl)phenyl]oxane
CID 146254030
2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
CID 59246893
1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247028
5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247475
1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247487
6-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5,7-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 143726931
4-[4-(4-cyclopropylcyclohexyl)phenyl]-2-fluoro-6-methylbenzonitrile
CID 163272794
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028
1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459137
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385102

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane?
The IUPAC name of 5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane (CID 70955843) is 5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane.
What is the SMILES notation for 5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane?
The canonical SMILES for 5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane is CC1CCC(c2ccc(-c3cc(F)c(C#CC(F)(F)F)c(F)c3)cc2)CO1.
What is the InChIKey of 5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane?
The InChIKey is ROEYGBHPOTUASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5O/c1-13-2-3-16(12-27-13)14-4-6-15(7-5-14)17-10-19(22)18(20(23)11-17)8-9-21(24,25)26/h4-7,10-11,13,16H,2-3,12H2,1H3.
What are the key properties of 5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane?
5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane has a molecular weight of 380.36 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]phenyl]-2-methyloxane is sourced from PubChem (CID 70955843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).