N-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine

C14H14BrF2NS — CID 104991452

IUPACN-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(C)c1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C14H14BrF2NS/c1-3-18-14(9-4-8(2)19-7-9)13-11(16)5-10(15)6-12(13)17/h4-7,14,18H,3H2,1-2H3
InChIKeyAUTQHMRBWFNCHK-UHFFFAOYSA-N
MW346.24 g/mol
LogP4.80
Rot. Bonds4

About N-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine

N-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine (PubChem CID 104991452) has the molecular formula C14H14BrF2NS and a molecular weight of 346.24 g/mol. Its IUPAC name is N-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine
PubChem CID104991452
Molecular FormulaC14H14BrF2NS
Molecular Weight346.24 g/mol
Exact Mass345.00
IUPAC NameN-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(C)c1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C14H14BrF2NS/c1-3-18-14(9-4-8(2)19-7-9)13-11(16)5-10(15)6-12(13)17/h4-7,14,18H,3H2,1-2H3
InChIKeyAUTQHMRBWFNCHK-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-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine
CID 107993609
N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533892
N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 114894983
N-[(4-ethylphenyl)-(5-methylthiophen-3-yl)methyl]ethanamine
CID 65104551
N-[(5-methylthiophen-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 65104955
N-[(5-methylfuran-2-yl)-(5-methylthiophen-3-yl)methyl]ethanamine
CID 104991414
N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 106944748
N-[furan-3-yl-(5-methylthiophen-3-yl)methyl]ethanamine
CID 65104639
N-ethyl-3-methyl-1-(5-methylthiophen-3-yl)butan-1-amine
CID 65104847
N-[(2-chloro-6-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991614
N-[(4-bromo-2,6-difluorophenyl)-(3-bromo-2-fluorophenyl)methyl]ethanamine
CID 106648036
N-[(4-bromophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
CID 106881289

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine (CID 104991452) is N-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine is CCNC(c1csc(C)c1)c1c(F)cc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine?
The InChIKey is AUTQHMRBWFNCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2NS/c1-3-18-14(9-4-8(2)19-7-9)13-11(16)5-10(15)6-12(13)17/h4-7,14,18H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine?
N-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)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-[(4-bromo-2,6-difluorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 104991452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).