1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine

C13H12BrF2NS — CID 62604463

IUPAC1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine
SMILESNC(Cc1cc(F)cc(F)c1)Cc1cc(Br)cs1
InChIInChI=1S/C13H12BrF2NS/c14-9-4-13(18-7-9)6-12(17)3-8-1-10(15)5-11(16)2-8/h1-2,4-5,7,12H,3,6,17H2
InChIKeyYVIPXUHRJXKLQB-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.90
Rot. Bonds4

About 1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine

1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine (PubChem CID 62604463) has the molecular formula C13H12BrF2NS and a molecular weight of 332.21 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine
PubChem CID62604463
Molecular FormulaC13H12BrF2NS
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine
SMILESNC(Cc1cc(F)cc(F)c1)Cc1cc(Br)cs1
InChIInChI=1S/C13H12BrF2NS/c14-9-4-13(18-7-9)6-12(17)3-8-1-10(15)5-11(16)2-8/h1-2,4-5,7,12H,3,6,17H2
InChIKeyYVIPXUHRJXKLQB-UHFFFAOYSA-N
XLogP3.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine (CID 62604463) is 1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine is NC(Cc1cc(F)cc(F)c1)Cc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine?
The InChIKey is YVIPXUHRJXKLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NS/c14-9-4-13(18-7-9)6-12(17)3-8-1-10(15)5-11(16)2-8/h1-2,4-5,7,12H,3,6,17H2.
What are the key properties of 1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine?
1-(4-bromothiophen-2-yl)-3-(3,5-difluorophenyl)propan-2-amine has a molecular weight of 332.21 g/mol, XLogP of 3.90, 4 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-(3,5-difluorophenyl)propan-2-amine is sourced from PubChem (CID 62604463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).