(2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C17H21BrFNO — CID 60699468

IUPAC(2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C17H21BrFNO/c1-16(2)7-12-8-17(3,9-16)10-20(12)15(21)13-5-4-11(19)6-14(13)18/h4-6,12H,7-10H2,1-3H3
InChIKeyIHVICKJWYMNEMX-UHFFFAOYSA-N
MW354.26 g/mol
LogP4.63
Rot. Bonds1

About (2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

(2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 60699468) has the molecular formula C17H21BrFNO and a molecular weight of 354.26 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID60699468
Molecular FormulaC17H21BrFNO
Molecular Weight354.26 g/mol
Exact Mass353.08
IUPAC Name(2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C17H21BrFNO/c1-16(2)7-12-8-17(3,9-16)10-20(12)15(21)13-5-4-11(19)6-14(13)18/h4-6,12H,7-10H2,1-3H3
InChIKeyIHVICKJWYMNEMX-UHFFFAOYSA-N
XLogP4.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of (2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 60699468) is (2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for (2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CC1(C)CC2CC(C)(CN2C(=O)c2ccc(F)cc2Br)C1.
What is the InChIKey of (2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is IHVICKJWYMNEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO/c1-16(2)7-12-8-17(3,9-16)10-20(12)15(21)13-5-4-11(19)6-14(13)18/h4-6,12H,7-10H2,1-3H3.
What are the key properties of (2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
(2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 354.26 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 60699468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).