tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate

C14H21BrF2N2O2S — CID 107257342

IUPACtert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1sccc1Br
InChIInChI=1S/C14H21BrF2N2O2S/c1-9(11-10(15)5-6-22-11)18-7-14(16,17)8-19-12(20)21-13(2,3)4/h5-6,9,18H,7-8H2,1-4H3,(H,19,20)
InChIKeyMKNVTBXBMPLMNR-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.32
Rot. Bonds6

About tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107257342) has the molecular formula C14H21BrF2N2O2S and a molecular weight of 399.30 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate
PubChem CID107257342
Molecular FormulaC14H21BrF2N2O2S
Molecular Weight399.30 g/mol
Exact Mass398.05
IUPAC Nametert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1sccc1Br
InChIInChI=1S/C14H21BrF2N2O2S/c1-9(11-10(15)5-6-22-11)18-7-14(16,17)8-19-12(20)21-13(2,3)4/h5-6,9,18H,7-8H2,1-4H3,(H,19,20)
InChIKeyMKNVTBXBMPLMNR-UHFFFAOYSA-N
XLogP4.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate (CID 107257342) is tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate is CC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1sccc1Br.
What is the InChIKey of tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is MKNVTBXBMPLMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF2N2O2S/c1-9(11-10(15)5-6-22-11)18-7-14(16,17)8-19-12(20)21-13(2,3)4/h5-6,9,18H,7-8H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 399.30 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).