N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

C15H17BrFNOS — CID 43786855

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NC(C)c2sccc2Br)cc1F
InChIInChI=1S/C15H17BrFNOS/c1-9(11-4-5-14(19-3)13(17)8-11)18-10(2)15-12(16)6-7-20-15/h4-10,18H,1-3H3
InChIKeySJWPURSWLVZYGD-UHFFFAOYSA-N
MW358.28 g/mol
LogP5.07
Rot. Bonds5

About N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (PubChem CID 43786855) has the molecular formula C15H17BrFNOS and a molecular weight of 358.28 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
PubChem CID43786855
Molecular FormulaC15H17BrFNOS
Molecular Weight358.28 g/mol
Exact Mass357.02
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NC(C)c2sccc2Br)cc1F
InChIInChI=1S/C15H17BrFNOS/c1-9(11-4-5-14(19-3)13(17)8-11)18-10(2)15-12(16)6-7-20-15/h4-10,18H,1-3H3
InChIKeySJWPURSWLVZYGD-UHFFFAOYSA-N
XLogP5.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
CID 43788874
(1R)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-(2-methoxyphenyl)ethanamine
CID 81397385
N-[1-(3-bromothiophen-2-yl)ethyl]-1-(2-methoxyphenyl)ethanamine
CID 43766775
(1R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350630
(1S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylethanamine
CID 81350523
N-[1-(5-chlorothiophen-3-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 102976328
N-[1-(3-bromothiophen-2-yl)ethyl]-1-(4-methylphenyl)ethanamine
CID 54863047
4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 65469450
N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 43787401
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350501
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (CID 43786855) is N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is COc1ccc(C(C)NC(C)c2sccc2Br)cc1F.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The InChIKey is SJWPURSWLVZYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNOS/c1-9(11-4-5-14(19-3)13(17)8-11)18-10(2)15-12(16)6-7-20-15/h4-10,18H,1-3H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine has a molecular weight of 358.28 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 43786855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).