[5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate

C22H19F5O3 — CID 139952144

IUPAC[5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate
SMILESCCCCC(=O)OC1=Cc2cc(F)c(-c3ccc(OC(F)(F)F)cc3)c(F)c2CC1
InChIInChI=1S/C22H19F5O3/c1-2-3-4-19(28)29-16-9-10-17-14(11-16)12-18(23)20(21(17)24)13-5-7-15(8-6-13)30-22(25,26)27/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyFKLDIFSSRFWURR-UHFFFAOYSA-N
MW426.38 g/mol
LogP6.55
Rot. Bonds6

About [5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate

[5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate (PubChem CID 139952144) has the molecular formula C22H19F5O3 and a molecular weight of 426.38 g/mol. Its IUPAC name is [5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate.

Molecular Properties

Compound Name[5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate
PubChem CID139952144
Molecular FormulaC22H19F5O3
Molecular Weight426.38 g/mol
Exact Mass426.13
IUPAC Name[5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate
SMILESCCCCC(=O)OC1=Cc2cc(F)c(-c3ccc(OC(F)(F)F)cc3)c(F)c2CC1
InChIInChI=1S/C22H19F5O3/c1-2-3-4-19(28)29-16-9-10-17-14(11-16)12-18(23)20(21(17)24)13-5-7-15(8-6-13)30-22(25,26)27/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyFKLDIFSSRFWURR-UHFFFAOYSA-N
XLogP6.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952159
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate
CID 139952197
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene
CID 139952098
7-butyl-1,3-difluoro-2-[4-(trifluoromethoxy)phenyl]-9H-fluorene
CID 139883511
1,3-difluoro-7-pentyl-2-[4-(trifluoromethoxy)phenyl]-9H-fluorene
CID 139884348
2-(4-butyl-2,6-difluorophenyl)-5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139948831
3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene
CID 139952221
5,7-difluoro-2-propyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852312
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952091
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate
CID 139951924
3-(2,6-difluoro-4-propylphenyl)-8-fluoro-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139960351
6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952140

Frequently Asked Questions

What is the IUPAC name of [5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate?
The IUPAC name of [5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate (CID 139952144) is [5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate.
What is the SMILES notation for [5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate?
The canonical SMILES for [5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate is CCCCC(=O)OC1=Cc2cc(F)c(-c3ccc(OC(F)(F)F)cc3)c(F)c2CC1.
What is the InChIKey of [5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate?
The InChIKey is FKLDIFSSRFWURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5O3/c1-2-3-4-19(28)29-16-9-10-17-14(11-16)12-18(23)20(21(17)24)13-5-7-15(8-6-13)30-22(25,26)27/h5-8,11-12H,2-4,9-10H2,1H3.
What are the key properties of [5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate?
[5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate has a molecular weight of 426.38 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate is sourced from PubChem (CID 139952144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).