N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine

C14H14BrF2NS — CID 79991986

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)s1)c1c(F)cccc1F
InChIInChI=1S/C14H14BrF2NS/c1-3-18-13(11-7-8(2)14(15)19-11)12-9(16)5-4-6-10(12)17/h4-7,13,18H,3H2,1-2H3
InChIKeySPWRGHOZYCYPMR-UHFFFAOYSA-N
MW346.24 g/mol
LogP4.80
Rot. Bonds4

About N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine

N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine (PubChem CID 79991986) has the molecular formula C14H14BrF2NS and a molecular weight of 346.24 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine
PubChem CID79991986
Molecular FormulaC14H14BrF2NS
Molecular Weight346.24 g/mol
Exact Mass345.00
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)s1)c1c(F)cccc1F
InChIInChI=1S/C14H14BrF2NS/c1-3-18-13(11-7-8(2)14(15)19-11)12-9(16)5-4-6-10(12)17/h4-7,13,18H,3H2,1-2H3
InChIKeySPWRGHOZYCYPMR-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-4-methylthiophen-2-yl)-(2-chloro-6-fluorophenyl)methyl]propan-1-amine
CID 79991025
N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
CID 114559092
N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 79992193
N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 80534014
N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79981661
N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79991219
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(2-fluorophenyl)ethanamine
CID 79990464
N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533892
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
N-[(2,6-difluorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
CID 106881773
N-[(4-bromo-2-methylphenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 115859674
N-[(5-bromofuran-2-yl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79992090

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine (CID 79991986) is N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine is CCNC(c1cc(C)c(Br)s1)c1c(F)cccc1F.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine?
The InChIKey is SPWRGHOZYCYPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2NS/c1-3-18-13(11-7-8(2)14(15)19-11)12-9(16)5-4-6-10(12)17/h4-7,13,18H,3H2,1-2H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine?
N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine has a molecular weight of 346.24 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 79991986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).