5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole

C24H20F4O3 — CID 14278582

IUPAC5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole
SMILESFc1ccc(CCCC(c2ccc3c(c2)OCO3)C(F)(F)F)cc1Oc1ccccc1
InChIInChI=1S/C24H20F4O3/c25-20-11-9-16(13-22(20)31-18-6-2-1-3-7-18)5-4-8-19(24(26,27)28)17-10-12-21-23(14-17)30-15-29-21/h1-3,6-7,9-14,19H,4-5,8,15H2
InChIKeyFPAUGOXEQKUYJB-UHFFFAOYSA-N
MW432.41 g/mol
LogP7.02
Rot. Bonds7

About 5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole

5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole (PubChem CID 14278582) has the molecular formula C24H20F4O3 and a molecular weight of 432.41 g/mol. Its IUPAC name is 5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole
PubChem CID14278582
Molecular FormulaC24H20F4O3
Molecular Weight432.41 g/mol
Exact Mass432.13
IUPAC Name5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole
SMILESFc1ccc(CCCC(c2ccc3c(c2)OCO3)C(F)(F)F)cc1Oc1ccccc1
InChIInChI=1S/C24H20F4O3/c25-20-11-9-16(13-22(20)31-18-6-2-1-3-7-18)5-4-8-19(24(26,27)28)17-10-12-21-23(14-17)30-15-29-21/h1-3,6-7,9-14,19H,4-5,8,15H2
InChIKeyFPAUGOXEQKUYJB-UHFFFAOYSA-N
XLogP7.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.41
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole with MolForge

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Related Compounds

4-(4-cyclopropyl-5,5,5-trifluoropentyl)-1-fluoro-2-phenoxybenzene
CID 174257785
1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene
CID 139633611
4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645604
4-[4-[4-(difluoromethoxy)phenyl]hex-5-enyl]-1-fluoro-2-phenoxybenzene
CID 70412122
2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21282128
5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole
CID 167679878
2-(4-fluoro-3-phenoxyphenyl)acetonitrile
CID 11172199
1-fluoro-2-phenoxy-4-prop-2-enylbenzene
CID 11075159
2-ethoxy-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]pyridine
CID 14726689
(6-ethylsulfanyl-3-pyridinyl)-[3-(4-fluoro-3-phenoxyphenyl)propyl]-dimethylsilane
CID 23171302
1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene
CID 54014319
1-fluoro-4-[4-methyl-4-(3-methylphenyl)pentyl]-2-phenoxybenzene
CID 21269757

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole?
The IUPAC name of 5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole (CID 14278582) is 5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole is Fc1ccc(CCCC(c2ccc3c(c2)OCO3)C(F)(F)F)cc1Oc1ccccc1.
What is the InChIKey of 5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole?
The InChIKey is FPAUGOXEQKUYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4O3/c25-20-11-9-16(13-22(20)31-18-6-2-1-3-7-18)5-4-8-19(24(26,27)28)17-10-12-21-23(14-17)30-15-29-21/h1-3,6-7,9-14,19H,4-5,8,15H2.
What are the key properties of 5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole?
5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole has a molecular weight of 432.41 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole is sourced from PubChem (CID 14278582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).