N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine

C12H16BrF3N2S — CID 169245657

IUPACN'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine
SMILESCC(F)(F)C(c1scc(Br)c1F)N(CCN)C1CC1
InChIInChI=1S/C12H16BrF3N2S/c1-12(15,16)11(10-9(14)8(13)6-19-10)18(5-4-17)7-2-3-7/h6-7,11H,2-5,17H2,1H3
InChIKeyJUCPDZSGMUBMHD-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.77
Rot. Bonds6

About N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine

N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine (PubChem CID 169245657) has the molecular formula C12H16BrF3N2S and a molecular weight of 357.24 g/mol. Its IUPAC name is N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine
PubChem CID169245657
Molecular FormulaC12H16BrF3N2S
Molecular Weight357.24 g/mol
Exact Mass356.02
IUPAC NameN'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine
SMILESCC(F)(F)C(c1scc(Br)c1F)N(CCN)C1CC1
InChIInChI=1S/C12H16BrF3N2S/c1-12(15,16)11(10-9(14)8(13)6-19-10)18(5-4-17)7-2-3-7/h6-7,11H,2-5,17H2,1H3
InChIKeyJUCPDZSGMUBMHD-UHFFFAOYSA-N
XLogP3.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine?
The IUPAC name of N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine (CID 169245657) is N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine.
What is the SMILES notation for N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine?
The canonical SMILES for N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine is CC(F)(F)C(c1scc(Br)c1F)N(CCN)C1CC1.
What is the InChIKey of N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine?
The InChIKey is JUCPDZSGMUBMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2S/c1-12(15,16)11(10-9(14)8(13)6-19-10)18(5-4-17)7-2-3-7/h6-7,11H,2-5,17H2,1H3.
What are the key properties of N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine?
N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine has a molecular weight of 357.24 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-bromo-3-fluorothiophen-2-yl)-2,2-difluoropropyl]-N'-cyclopropylethane-1,2-diamine is sourced from PubChem (CID 169245657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).