(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate

C13H11F3O2 — CID 139952197

IUPAC(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate
SMILESCCC(=O)OC1=Cc2cc(F)c(F)c(F)c2CC1
InChIInChI=1S/C13H11F3O2/c1-2-11(17)18-8-3-4-9-7(5-8)6-10(14)13(16)12(9)15/h5-6H,2-4H2,1H3
InChIKeyFWIPKOFQXWVIBK-UHFFFAOYSA-N
MW256.22 g/mol
LogP3.34
Rot. Bonds2

About (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate

(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate (PubChem CID 139952197) has the molecular formula C13H11F3O2 and a molecular weight of 256.22 g/mol. Its IUPAC name is (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate.

Molecular Properties

Compound Name(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate
PubChem CID139952197
Molecular FormulaC13H11F3O2
Molecular Weight256.22 g/mol
Exact Mass256.07
IUPAC Name(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate
SMILESCCC(=O)OC1=Cc2cc(F)c(F)c(F)c2CC1
InChIInChI=1S/C13H11F3O2/c1-2-11(17)18-8-3-4-9-7(5-8)6-10(14)13(16)12(9)15/h5-6H,2-4H2,1H3
InChIKeyFWIPKOFQXWVIBK-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 139952175
[5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydronaphthalen-2-yl] pentanoate
CID 139952144
(2,4-difluorophenyl) propanoate
CID 18525986
[(3R)-3-methylcyclopentadecen-1-yl] propanoate
CID 54742103
(3-acetyloxycyclopenten-1-yl) propanoate
CID 175261459
(4-fluoro-3-methylphenyl) propanoate
CID 118592846
(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate
CID 175393794
ethyl 2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
CID 86662985
propyl 3,4,5-trifluorobenzoate
CID 63186256
(2,3,4,5-tetrafluorophenyl) pentanoate
CID 174399623
methyl 5,6,7-trifluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 82579797
(4-fluorophenyl) 1-fluoro-6-propyl-7,8-dihydronaphthalene-2-carboxylate
CID 139960383

Frequently Asked Questions

What is the IUPAC name of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate?
The IUPAC name of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate (CID 139952197) is (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate.
What is the SMILES notation for (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate?
The canonical SMILES for (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate is CCC(=O)OC1=Cc2cc(F)c(F)c(F)c2CC1.
What is the InChIKey of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate?
The InChIKey is FWIPKOFQXWVIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O2/c1-2-11(17)18-8-3-4-9-7(5-8)6-10(14)13(16)12(9)15/h5-6H,2-4H2,1H3.
What are the key properties of (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate?
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate has a molecular weight of 256.22 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) propanoate is sourced from PubChem (CID 139952197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).