N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine

C14H13Br2F2NS — CID 80534014

IUPACN-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)c1c(F)cccc1F
InChIInChI=1S/C14H13Br2F2NS/c1-2-6-19-13(11-7-8(15)14(16)20-11)12-9(17)4-3-5-10(12)18/h3-5,7,13,19H,2,6H2,1H3
InChIKeyFWBGOQWYDWQMBG-UHFFFAOYSA-N
MW425.14 g/mol
LogP5.64
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine

N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine (PubChem CID 80534014) has the molecular formula C14H13Br2F2NS and a molecular weight of 425.14 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
PubChem CID80534014
Molecular FormulaC14H13Br2F2NS
Molecular Weight425.14 g/mol
Exact Mass422.91
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)c1c(F)cccc1F
InChIInChI=1S/C14H13Br2F2NS/c1-2-6-19-13(11-7-8(15)14(16)20-11)12-9(17)4-3-5-10(12)18/h3-5,7,13,19H,2,6H2,1H3
InChIKeyFWBGOQWYDWQMBG-UHFFFAOYSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.14
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 80535409
N-[(5-bromo-4-methylthiophen-2-yl)-(2-chloro-6-fluorophenyl)methyl]propan-1-amine
CID 79991025
N-[(2-bromo-6-fluorophenyl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 114887409
N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107998849
N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 79991986
1-(2-bromo-6-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 114559095
N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533892
N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
CID 105020320
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine
CID 102828676
N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107096598
N-[(2-bromo-3-fluorophenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
CID 102827933

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine (CID 80534014) is N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine is CCCNC(c1cc(Br)c(Br)s1)c1c(F)cccc1F.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine?
The InChIKey is FWBGOQWYDWQMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2F2NS/c1-2-6-19-13(11-7-8(15)14(16)20-11)12-9(17)4-3-5-10(12)18/h3-5,7,13,19H,2,6H2,1H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine?
N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine has a molecular weight of 425.14 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 80534014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).