N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine

C15H17BrFNOS — CID 82770851

IUPACN-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)c1cc(F)ccc1OC
InChIInChI=1S/C15H17BrFNOS/c1-3-6-18-15(14-7-10(16)9-20-14)12-8-11(17)4-5-13(12)19-2/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyIGECIFAKVXTYSQ-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.75
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine

N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine (PubChem CID 82770851) has the molecular formula C15H17BrFNOS and a molecular weight of 358.28 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
PubChem CID82770851
Molecular FormulaC15H17BrFNOS
Molecular Weight358.28 g/mol
Exact Mass357.02
IUPAC NameN-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)cs1)c1cc(F)ccc1OC
InChIInChI=1S/C15H17BrFNOS/c1-3-6-18-15(14-7-10(16)9-20-14)12-8-11(17)4-5-13(12)19-2/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyIGECIFAKVXTYSQ-UHFFFAOYSA-N
XLogP4.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 80645045
N-[(4-bromothiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 82807404
N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513392
N-[(3-ethylthiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 79973511
N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 64990264
N-[(4-bromothiophen-2-yl)-(4-chloro-3-methoxyphenyl)methyl]propan-1-amine
CID 79697203
N-[(5-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 43492175
N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 107960800
N-[(5-bromo-2-methoxyphenyl)-thiophen-3-ylmethyl]propan-1-amine
CID 43493887
N-[(5-fluoro-2-methoxyphenyl)-(5-methylfuran-3-yl)methyl]propan-1-amine
CID 114820102
N-[(5-fluoro-2-methoxyphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 43497130
N-[(2-chloro-5-fluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 105394631

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine (CID 82770851) is N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine is CCCNC(c1cc(Br)cs1)c1cc(F)ccc1OC.
What is the InChIKey of N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is IGECIFAKVXTYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNOS/c1-3-6-18-15(14-7-10(16)9-20-14)12-8-11(17)4-5-13(12)19-2/h4-5,7-9,15,18H,3,6H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine?
N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 358.28 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 82770851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).