tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate

C14H22F2N2O2S — CID 104954075

IUPACtert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate
SMILESCc1ccc(CNCC(F)(F)CNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H22F2N2O2S/c1-10-5-6-11(21-10)7-17-8-14(15,16)9-18-12(19)20-13(2,3)4/h5-6,17H,7-9H2,1-4H3,(H,18,19)
InChIKeyDTAJATBXFBKJGU-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.31
Rot. Bonds6

About tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate

tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate (PubChem CID 104954075) has the molecular formula C14H22F2N2O2S and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate
PubChem CID104954075
Molecular FormulaC14H22F2N2O2S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Nametert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate
SMILESCc1ccc(CNCC(F)(F)CNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H22F2N2O2S/c1-10-5-6-11(21-10)7-17-8-14(15,16)9-18-12(19)20-13(2,3)4/h5-6,17H,7-9H2,1-4H3,(H,18,19)
InChIKeyDTAJATBXFBKJGU-UHFFFAOYSA-N
XLogP3.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate (CID 104954075) is tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate is Cc1ccc(CNCC(F)(F)CNC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate?
The InChIKey is DTAJATBXFBKJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O2S/c1-10-5-6-11(21-10)7-17-8-14(15,16)9-18-12(19)20-13(2,3)4/h5-6,17H,7-9H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate has a molecular weight of 320.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-3-[(5-methylthiophen-2-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 104954075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).