ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate

C14H16BrFO3 — CID 79366627

IUPACethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)C1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H16BrFO3/c1-2-19-13(17)12(16)14(18)6-5-9-7-11(15)4-3-10(9)8-14/h3-4,7,12,18H,2,5-6,8H2,1H3
InChIKeyVKVLBNJMFBHPFH-UHFFFAOYSA-N
MW331.18 g/mol
LogP2.57
Rot. Bonds3

About ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate

ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate (PubChem CID 79366627) has the molecular formula C14H16BrFO3 and a molecular weight of 331.18 g/mol. Its IUPAC name is ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate
PubChem CID79366627
Molecular FormulaC14H16BrFO3
Molecular Weight331.18 g/mol
Exact Mass330.03
IUPAC Nameethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)C1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H16BrFO3/c1-2-19-13(17)12(16)14(18)6-5-9-7-11(15)4-3-10(9)8-14/h3-4,7,12,18H,2,5-6,8H2,1H3
InChIKeyVKVLBNJMFBHPFH-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate (CID 79366627) is ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate is CCOC(=O)C(F)C1(O)CCc2cc(Br)ccc2C1.
What is the InChIKey of ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate?
The InChIKey is VKVLBNJMFBHPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO3/c1-2-19-13(17)12(16)14(18)6-5-9-7-11(15)4-3-10(9)8-14/h3-4,7,12,18H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate?
ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate has a molecular weight of 331.18 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)-2-fluoroacetate is sourced from PubChem (CID 79366627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).