2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene

C36H37F5O2 — CID 134273664

IUPAC2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccc(OCCC(CCOc3ccc(-c4ccc(CCC)cc4)c(F)c3)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C36H37F5O2/c1-3-5-25-7-11-27(12-8-25)32-17-15-30(23-34(32)37)42-21-19-29(36(39,40)41)20-22-43-31-16-18-33(35(38)24-31)28-13-9-26(6-4-2)10-14-28/h7-18,23-24,29H,3-6,19-22H2,1-2H3
InChIKeyIGRJBUJEWILRJN-UHFFFAOYSA-N
MW596.68 g/mol
LogP10.62
Rot. Bonds14

About 2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene

2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene (PubChem CID 134273664) has the molecular formula C36H37F5O2 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene
PubChem CID134273664
Molecular FormulaC36H37F5O2
Molecular Weight596.68 g/mol
Exact Mass596.27
IUPAC Name2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene
SMILESCCCc1ccc(-c2ccc(OCCC(CCOc3ccc(-c4ccc(CCC)cc4)c(F)c3)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C36H37F5O2/c1-3-5-25-7-11-27(12-8-25)32-17-15-30(23-34(32)37)42-21-19-29(36(39,40)41)20-22-43-31-16-18-33(35(38)24-31)28-13-9-26(6-4-2)10-14-28/h7-18,23-24,29H,3-6,19-22H2,1-2H3
InChIKeyIGRJBUJEWILRJN-UHFFFAOYSA-N
XLogP10.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-propylpyridine
CID 19859168
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2-fluoro-4-[2-(4-methoxyphenyl)ethyl]-1-(4-propylphenyl)benzene
CID 19906916
2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-pentylpyridine
CID 19859496
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
N-[2-[4-[3-fluoro-4-(4-propylphenyl)phenyl]phenoxy]ethyl]-2-methoxyethanamine
CID 66828995
2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine
CID 158808358
2-fluoro-4-[(4-hexylcyclohexyl)methoxy]-1-(4-propylphenyl)benzene
CID 67791114
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2-[4-(2-fluoro-4-propylphenyl)phenyl]ethanol
CID 134432733
4-bromo-2-fluoro-1-(4-propylphenyl)benzene
CID 22717506

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene?
The IUPAC name of 2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene (CID 134273664) is 2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene.
What is the SMILES notation for 2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene?
The canonical SMILES for 2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene is CCCc1ccc(-c2ccc(OCCC(CCOc3ccc(-c4ccc(CCC)cc4)c(F)c3)C(F)(F)F)cc2F)cc1.
What is the InChIKey of 2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene?
The InChIKey is IGRJBUJEWILRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F5O2/c1-3-5-25-7-11-27(12-8-25)32-17-15-30(23-34(32)37)42-21-19-29(36(39,40)41)20-22-43-31-16-18-33(35(38)24-31)28-13-9-26(6-4-2)10-14-28/h7-18,23-24,29H,3-6,19-22H2,1-2H3.
What are the key properties of 2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene?
2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene has a molecular weight of 596.68 g/mol, XLogP of 10.62, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene is sourced from PubChem (CID 134273664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).