1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone

C21H28BrFO2 — CID 87970319

IUPAC1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone
SMILESCC(C)C1(C(=O)CF)CCC(C)(C)c2cc(OCC3CC3)c(Br)cc21
InChIInChI=1S/C21H28BrFO2/c1-13(2)21(19(24)11-23)8-7-20(3,4)15-10-18(17(22)9-16(15)21)25-12-14-5-6-14/h9-10,13-14H,5-8,11-12H2,1-4H3
InChIKeyJKFUSSHOZZTAHO-UHFFFAOYSA-N
MW411.36 g/mol
LogP5.74
Rot. Bonds6

About 1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone

1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone (PubChem CID 87970319) has the molecular formula C21H28BrFO2 and a molecular weight of 411.36 g/mol. Its IUPAC name is 1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone.

Molecular Properties

Compound Name1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone
PubChem CID87970319
Molecular FormulaC21H28BrFO2
Molecular Weight411.36 g/mol
Exact Mass410.13
IUPAC Name1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone
SMILESCC(C)C1(C(=O)CF)CCC(C)(C)c2cc(OCC3CC3)c(Br)cc21
InChIInChI=1S/C21H28BrFO2/c1-13(2)21(19(24)11-23)8-7-20(3,4)15-10-18(17(22)9-16(15)21)25-12-14-5-6-14/h9-10,13-14H,5-8,11-12H2,1-4H3
InChIKeyJKFUSSHOZZTAHO-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.36
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone?
The IUPAC name of 1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone (CID 87970319) is 1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone.
What is the SMILES notation for 1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone?
The canonical SMILES for 1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone is CC(C)C1(C(=O)CF)CCC(C)(C)c2cc(OCC3CC3)c(Br)cc21.
What is the InChIKey of 1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone?
The InChIKey is JKFUSSHOZZTAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrFO2/c1-13(2)21(19(24)11-23)8-7-20(3,4)15-10-18(17(22)9-16(15)21)25-12-14-5-6-14/h9-10,13-14H,5-8,11-12H2,1-4H3.
What are the key properties of 1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone?
1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone has a molecular weight of 411.36 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-6-(cyclopropylmethoxy)-4,4-dimethyl-1-propan-2-yl-2,3-dihydronaphthalen-1-yl]-2-fluoroethanone is sourced from PubChem (CID 87970319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).