tert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate

C14H22F2N2O2S — CID 104955563

IUPACtert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C14H22F2N2O2S/c1-10(11-6-5-7-21-11)17-8-14(15,16)9-18-12(19)20-13(2,3)4/h5-7,10,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyFNZJAQWKCXTYGP-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate

tert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate (PubChem CID 104955563) 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-(1-thiophen-2-ylethylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate
PubChem CID104955563
Molecular FormulaC14H22F2N2O2S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Nametert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C14H22F2N2O2S/c1-10(11-6-5-7-21-11)17-8-14(15,16)9-18-12(19)20-13(2,3)4/h5-7,10,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyFNZJAQWKCXTYGP-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Thiophen-2-ylmethyl-carbamic acid tert-butyl ester
CID 4935536
Ethyl 3-(thiophen-2-yl)piperazine-1-carboxylate
CID 2771741
(S)-tert-butyl 1,2-dioxo-1-(thiophen-2-ylmethylamino)heptan-3-ylcarbamate
CID 44375810
Tert-butyl (1-(thiophen-2-ylmethyl)piperidin-3-yl)carbamate
CID 46785877
tert-butyl N-[(3R)-3-amino-3-(thiophen-2-yl)propyl]-N-methylcarbamate
CID 155970858
tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate
CID 134861948
2,2,2-trifluoroethyl N-(thiophen-2-ylmethyl)carbamate
CID 9450078
ethyl N-[3-oxo-3-[[(1S)-1-thiophen-2-ylethyl]amino]propyl]carbamate
CID 38402878
2,2,2-trifluoroethyl N-[2-(thiophen-2-yl)ethyl]carbamate
CID 45792051
tert-butyl N-[(2R)-3-(difluoromethoxy)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]carbamate
CID 57539229
Tert-butyl 3-(5-fluorothiophen-2-yl)piperazine-1-carboxylate
CID 118013200
tert-butyl{(2S)-1-[bis(2-thienylmethyl)amino]-1-oxo-6-[(trifluoroacetyl)amino]hexan-2-yl}carbamate
CID 123324481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate (CID 104955563) is tert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate is CC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1cccs1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate?
The InChIKey is FNZJAQWKCXTYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O2S/c1-10(11-6-5-7-21-11)17-8-14(15,16)9-18-12(19)20-13(2,3)4/h5-7,10,17H,8-9H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-(1-thiophen-2-ylethylamino)propyl]carbamate has a molecular weight of 320.41 g/mol, XLogP of 3.56, 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-(1-thiophen-2-ylethylamino)propyl]carbamate is sourced from PubChem (CID 104955563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).