1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine

C14H19BrFNS — CID 80600440

IUPAC1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCCS1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H19BrFNS/c1-10(11-5-6-14(16)13(15)8-11)17-9-12-4-2-3-7-18-12/h5-6,8,10,12,17H,2-4,7,9H2,1H3
InChIKeyBTZORPOQCJIPSR-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.52
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine

1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine (PubChem CID 80600440) has the molecular formula C14H19BrFNS and a molecular weight of 332.28 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
PubChem CID80600440
Molecular FormulaC14H19BrFNS
Molecular Weight332.28 g/mol
Exact Mass331.04
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCCS1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H19BrFNS/c1-10(11-5-6-14(16)13(15)8-11)17-9-12-4-2-3-7-18-12/h5-6,8,10,12,17H,2-4,7,9H2,1H3
InChIKeyBTZORPOQCJIPSR-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80594883
1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600563
1-(3-bromo-4-fluorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 43775644
1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80585229
1-(3-bromo-4-fluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]ethanamine
CID 43764811
1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 113260519
1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600657
1-(3-bromo-4-fluorophenyl)-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 61013264
1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
CID 54927743
1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 81343587
1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80595105
1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80596058

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine (CID 80600440) is 1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine is CC(NCC1CCCCS1)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine?
The InChIKey is BTZORPOQCJIPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNS/c1-10(11-5-6-14(16)13(15)8-11)17-9-12-4-2-3-7-18-12/h5-6,8,10,12,17H,2-4,7,9H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine?
1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine has a molecular weight of 332.28 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine is sourced from PubChem (CID 80600440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).