1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone

C21H30BrFO2 — CID 87970068

IUPAC1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone
SMILESCCCOc1cc2c(cc1Br)C(C(=O)CF)(C(C)(C)C)CCC2(C)C
InChIInChI=1S/C21H30BrFO2/c1-7-10-25-17-12-14-15(11-16(17)22)21(18(24)13-23,19(2,3)4)9-8-20(14,5)6/h11-12H,7-10,13H2,1-6H3
InChIKeyPCCJXUAXUNWNPZ-UHFFFAOYSA-N
MW413.37 g/mol
LogP6.13
Rot. Bonds5

About 1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone

1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone (PubChem CID 87970068) has the molecular formula C21H30BrFO2 and a molecular weight of 413.37 g/mol. Its IUPAC name is 1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone.

Molecular Properties

Compound Name1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone
PubChem CID87970068
Molecular FormulaC21H30BrFO2
Molecular Weight413.37 g/mol
Exact Mass412.14
IUPAC Name1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone
SMILESCCCOc1cc2c(cc1Br)C(C(=O)CF)(C(C)(C)C)CCC2(C)C
InChIInChI=1S/C21H30BrFO2/c1-7-10-25-17-12-14-15(11-16(17)22)21(18(24)13-23,19(2,3)4)9-8-20(14,5)6/h11-12H,7-10,13H2,1-6H3
InChIKeyPCCJXUAXUNWNPZ-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone?
The IUPAC name of 1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone (CID 87970068) is 1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone.
What is the SMILES notation for 1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone?
The canonical SMILES for 1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone is CCCOc1cc2c(cc1Br)C(C(=O)CF)(C(C)(C)C)CCC2(C)C.
What is the InChIKey of 1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone?
The InChIKey is PCCJXUAXUNWNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrFO2/c1-7-10-25-17-12-14-15(11-16(17)22)21(18(24)13-23,19(2,3)4)9-8-20(14,5)6/h11-12H,7-10,13H2,1-6H3.
What are the key properties of 1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone?
1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone has a molecular weight of 413.37 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-tert-butyl-4,4-dimethyl-6-propoxy-2,3-dihydronaphthalen-1-yl)-2-fluoroethanone is sourced from PubChem (CID 87970068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).