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

C14H22F2N2O2S — CID 104954043

IUPACtert-butyl N-[2,2-difluoro-3-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate
SMILESCc1ccsc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H22F2N2O2S/c1-10-5-6-21-11(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)
InChIKeyZPUIWEMMZQFIMP-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.31
Rot. Bonds6

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

tert-butyl N-[2,2-difluoro-3-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate (PubChem CID 104954043) 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-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate
PubChem CID104954043
Molecular FormulaC14H22F2N2O2S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Nametert-butyl N-[2,2-difluoro-3-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate
SMILESCc1ccsc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H22F2N2O2S/c1-10-5-6-21-11(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)
InChIKeyZPUIWEMMZQFIMP-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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Related Compounds

Thiophen-2-ylmethyl-carbamic acid tert-butyl ester
CID 4935536
(2-methyl-3-oxobutan-2-yl) N-(thiophen-2-ylmethyl)carbamate
CID 2799233
Tert-butyl 3-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]azetidine-1-carboxylate
CID 71984952
(1-methylpiperidin-4-yl)methyl N-[(3-methylthiophen-2-yl)methyl]carbamate
CID 172437935
2,2,2-trifluoroethyl N-(thiophen-2-ylmethyl)carbamate
CID 9450078
tert-butyl N-[(3-fluorothiophen-2-yl)methyl]carbamate
CID 130358243
tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate
CID 139817847
tert-butyl carbamate;4,4-difluoro-4-phenyl-N-(thiophen-2-ylmethyl)butan-1-amine
CID 144320280
tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 146571009
tert-butyl N-[(4-fluorothiophen-2-yl)methyl]-N-propylcarbamate
CID 146612126
tert-butyl N-[(4-cyano-5-fluoro-2-thienyl)methyl]carbamate
CID 163226061
tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate
CID 171786830

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate (CID 104954043) is tert-butyl N-[2,2-difluoro-3-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate is Cc1ccsc1CNCC(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate?
The InChIKey is ZPUIWEMMZQFIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O2S/c1-10-5-6-21-11(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-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[(3-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-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 104954043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).