1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine

C18H25BrFN — CID 105020628

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine
SMILESNC(Cc1cccc(F)c1Br)C1CCC2CCCCC2C1
InChIInChI=1S/C18H25BrFN/c19-18-15(6-3-7-16(18)20)11-17(21)14-9-8-12-4-1-2-5-13(12)10-14/h3,6-7,12-14,17H,1-2,4-5,8-11,21H2
InChIKeyPYRZDKMMZLVREU-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.06
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine (PubChem CID 105020628) has the molecular formula C18H25BrFN and a molecular weight of 354.31 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine
PubChem CID105020628
Molecular FormulaC18H25BrFN
Molecular Weight354.31 g/mol
Exact Mass353.12
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine
SMILESNC(Cc1cccc(F)c1Br)C1CCC2CCCCC2C1
InChIInChI=1S/C18H25BrFN/c19-18-15(6-3-7-16(18)20)11-17(21)14-9-8-12-4-1-2-5-13(12)10-14/h3,6-7,12-14,17H,1-2,4-5,8-11,21H2
InChIKeyPYRZDKMMZLVREU-UHFFFAOYSA-N
XLogP5.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanol
CID 115826409
2-(2-bromo-3-fluorophenyl)-1-[4-(trifluoromethyl)cyclohexyl]ethanamine
CID 105172197
1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine
CID 105020612
2-(2-bromo-3-fluorophenyl)-1-(3,3-difluorocyclopentyl)ethanamine
CID 114216183
2-(2-bromo-3-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
CID 105020731
[2-(2-bromo-3-fluorophenyl)-1-cyclooctylethyl]hydrazine
CID 105255038
3-(2-bromo-3-fluorophenyl)-1-cyclopropylpropane-1,2-diol
CID 103456877
1-cycloheptyl-2-(2-fluorophenyl)ethanamine
CID 62590179
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-bromo-3-fluorophenyl)propan-2-amine
CID 105020691
2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine
CID 105172123
1-(2-bromo-3-fluorophenyl)-3-cyclopentyl-N-ethylpropan-2-amine
CID 105020430
2-(2-bromo-3-fluorophenyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105020643

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine (CID 105020628) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine is NC(Cc1cccc(F)c1Br)C1CCC2CCCCC2C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine?
The InChIKey is PYRZDKMMZLVREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFN/c19-18-15(6-3-7-16(18)20)11-17(21)14-9-8-12-4-1-2-5-13(12)10-14/h3,6-7,12-14,17H,1-2,4-5,8-11,21H2.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine has a molecular weight of 354.31 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-bromo-3-fluorophenyl)ethanamine is sourced from PubChem (CID 105020628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).