tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate

C14H21BrF2N2O2S — CID 107257397

IUPACtert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCc1sc(CNCC(F)(F)CNC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C14H21BrF2N2O2S/c1-9-11(15)5-10(22-9)6-18-7-14(16,17)8-19-12(20)21-13(2,3)4/h5,18H,6-8H2,1-4H3,(H,19,20)
InChIKeyMVXOEYYCBJJIKZ-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107257397) has the molecular formula C14H21BrF2N2O2S and a molecular weight of 399.30 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID107257397
Molecular FormulaC14H21BrF2N2O2S
Molecular Weight399.30 g/mol
Exact Mass398.05
IUPAC Nametert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCc1sc(CNCC(F)(F)CNC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C14H21BrF2N2O2S/c1-9-11(15)5-10(22-9)6-18-7-14(16,17)8-19-12(20)21-13(2,3)4/h5,18H,6-8H2,1-4H3,(H,19,20)
InChIKeyMVXOEYYCBJJIKZ-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257334
tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107738048
tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate
CID 102809780
tert-butyl N-[3-[(2,6-difluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 104954072
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 106289474
3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 102837191
tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 114276626
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate
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tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 107241646
tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257566
tert-butyl N-[2,2-difluoro-3-(2-methylpropylamino)propyl]carbamate
CID 104953993
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-methylacetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 107257397) is tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is Cc1sc(CNCC(F)(F)CNC(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is MVXOEYYCBJJIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF2N2O2S/c1-9-11(15)5-10(22-9)6-18-7-14(16,17)8-19-12(20)21-13(2,3)4/h5,18H,6-8H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 399.30 g/mol, XLogP of 4.07, 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-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).