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

C12H15BrF4N2S — CID 169245623

IUPACN'-[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine
SMILESNCCN(C1CC1)C(CC(F)(F)F)c1scc(Br)c1F
InChIInChI=1S/C12H15BrF4N2S/c13-8-6-20-11(10(8)14)9(5-12(15,16)17)19(4-3-18)7-1-2-7/h6-7,9H,1-5,18H2
InChIKeyKWBOZLWVLMSIIL-UHFFFAOYSA-N
MW375.23 g/mol
LogP4.07
Rot. Bonds6

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

N'-[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine (PubChem CID 169245623) has the molecular formula C12H15BrF4N2S and a molecular weight of 375.23 g/mol. Its IUPAC name is N'-[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine
PubChem CID169245623
Molecular FormulaC12H15BrF4N2S
Molecular Weight375.23 g/mol
Exact Mass374.01
IUPAC NameN'-[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine
SMILESNCCN(C1CC1)C(CC(F)(F)F)c1scc(Br)c1F
InChIInChI=1S/C12H15BrF4N2S/c13-8-6-20-11(10(8)14)9(5-12(15,16)17)19(4-3-18)7-1-2-7/h6-7,9H,1-5,18H2
InChIKeyKWBOZLWVLMSIIL-UHFFFAOYSA-N
XLogP4.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 54.07
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)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine?
The IUPAC name of N'-[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine (CID 169245623) is N'-[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine.
What is the SMILES notation for N'-[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine?
The canonical SMILES for N'-[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine is NCCN(C1CC1)C(CC(F)(F)F)c1scc(Br)c1F.
What is the InChIKey of N'-[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine?
The InChIKey is KWBOZLWVLMSIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF4N2S/c13-8-6-20-11(10(8)14)9(5-12(15,16)17)19(4-3-18)7-1-2-7/h6-7,9H,1-5,18H2.
What are the key properties of N'-[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine?
N'-[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine has a molecular weight of 375.23 g/mol, XLogP of 4.07, 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)-3,3,3-trifluoropropyl]-N'-cyclopropylethane-1,2-diamine is sourced from PubChem (CID 169245623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).