1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C16H21BrFN — CID 63462733

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFc1ccc(CN2CCCC3CCCCC32)c(Br)c1
InChIInChI=1S/C16H21BrFN/c17-15-10-14(18)8-7-13(15)11-19-9-3-5-12-4-1-2-6-16(12)19/h7-8,10,12,16H,1-6,9,11H2
InChIKeyFCYNCZDRJPBDRY-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.74
Rot. Bonds2

About 1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 63462733) has the molecular formula C16H21BrFN and a molecular weight of 326.25 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID63462733
Molecular FormulaC16H21BrFN
Molecular Weight326.25 g/mol
Exact Mass325.08
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFc1ccc(CN2CCCC3CCCCC32)c(Br)c1
InChIInChI=1S/C16H21BrFN/c17-15-10-14(18)8-7-13(15)11-19-9-3-5-12-4-1-2-6-16(12)19/h7-8,10,12,16H,1-6,9,11H2
InChIKeyFCYNCZDRJPBDRY-UHFFFAOYSA-N
XLogP4.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline
CID 102725473
[1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926966
1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750691
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide
CID 65320854
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
CID 102767828
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline
CID 82746595
6-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]pyridazin-3-amine
CID 167759809
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
(4aS,8aR)-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6962645
1-[(4-bromophenyl)methyl]-2-cyclopentylpyrrolidine
CID 55192798

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 63462733) is 1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Fc1ccc(CN2CCCC3CCCCC32)c(Br)c1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is FCYNCZDRJPBDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN/c17-15-10-14(18)8-7-13(15)11-19-9-3-5-12-4-1-2-6-16(12)19/h7-8,10,12,16H,1-6,9,11H2.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 326.25 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 63462733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).