1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine

C16H18BrF2NS — CID 115847659

IUPAC1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine
SMILESCCCNC(Cc1cc(Br)cs1)Cc1c(F)cccc1F
InChIInChI=1S/C16H18BrF2NS/c1-2-6-20-12(8-13-7-11(17)10-21-13)9-14-15(18)4-3-5-16(14)19/h3-5,7,10,12,20H,2,6,8-9H2,1H3
InChIKeyXJGVYLGKMCLDIR-UHFFFAOYSA-N
MW374.29 g/mol
LogP4.94
Rot. Bonds7

About 1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine

1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine (PubChem CID 115847659) has the molecular formula C16H18BrF2NS and a molecular weight of 374.29 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine
PubChem CID115847659
Molecular FormulaC16H18BrF2NS
Molecular Weight374.29 g/mol
Exact Mass373.03
IUPAC Name1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine
SMILESCCCNC(Cc1cc(Br)cs1)Cc1c(F)cccc1F
InChIInChI=1S/C16H18BrF2NS/c1-2-6-20-12(8-13-7-11(17)10-21-13)9-14-15(18)4-3-5-16(14)19/h3-5,7,10,12,20H,2,6,8-9H2,1H3
InChIKeyXJGVYLGKMCLDIR-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromothiophen-2-yl)-N-propylbutan-2-amine
CID 62601735
1-(4-bromothiophen-2-yl)-3-(4-chlorophenyl)-N-propylpropan-2-amine
CID 63412914
1-(3-bromophenyl)sulfanyl-3-(4-bromothiophen-2-yl)-N-propylpropan-2-amine
CID 66161598
1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine
CID 103149952
4-(4-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine
CID 79093811
N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 107984903
1-(2,6-difluorophenyl)-N-propyl-3-pyridin-3-ylpropan-2-amine
CID 114931955
1-(4-bromothiophen-2-yl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 62691752
1-(5-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-methylpropan-2-amine
CID 115840992
N-[1-(3-bromothiophen-2-yl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 115847708
1-(4-bromothiophen-2-yl)-3-(2-chloro-6-fluorophenyl)propan-2-amine
CID 55145225
N-[2-(4-bromothiophen-2-yl)-1-(2-chlorofuran-3-yl)ethyl]propan-1-amine
CID 106691868

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine (CID 115847659) is 1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine is CCCNC(Cc1cc(Br)cs1)Cc1c(F)cccc1F.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine?
The InChIKey is XJGVYLGKMCLDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2NS/c1-2-6-20-12(8-13-7-11(17)10-21-13)9-14-15(18)4-3-5-16(14)19/h3-5,7,10,12,20H,2,6,8-9H2,1H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine?
1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine has a molecular weight of 374.29 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine is sourced from PubChem (CID 115847659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).