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

C14H19F2N3O2S — CID 104953962

IUPACtert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(C#N)s1
InChIInChI=1S/C14H19F2N3O2S/c1-13(2,3)21-12(20)19-9-14(15,16)8-18-7-11-5-4-10(6-17)22-11/h4-5,18H,7-9H2,1-3H3,(H,19,20)
InChIKeyCKBRFLWROPWJMO-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.87
Rot. Bonds6

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

tert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 104953962) has the molecular formula C14H19F2N3O2S and a molecular weight of 331.39 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID104953962
Molecular FormulaC14H19F2N3O2S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Nametert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(C#N)s1
InChIInChI=1S/C14H19F2N3O2S/c1-13(2,3)21-12(20)19-9-14(15,16)8-18-7-11-5-4-10(6-17)22-11/h4-5,18H,7-9H2,1-3H3,(H,19,20)
InChIKeyCKBRFLWROPWJMO-UHFFFAOYSA-N
XLogP2.87
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Thiophen-2-ylmethyl-carbamic acid tert-butyl ester
CID 4935536
tert-butyl N-[(3-fluorothiophen-2-yl)methyl]carbamate
CID 130358243
tert-butyl N-[(4-cyano-5-fluoro-2-thienyl)methyl]carbamate
CID 163226061
tert-butyl N-[cyano(thiophen-2-yl)methyl]carbamate
CID 11333876
2,2,2-trifluoroethyl N-[(5-methylthiophen-2-yl)methyl]carbamate
CID 45835091
Tert-butyl 1-[(5-fluorothien-2-yl)methyl]piperidin-4-ylcarbamate
CID 50896527
2,2,2-trifluoroethyl N-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]carbamate
CID 53525131
2,2,2-trifluoroethyl N-[(5-ethylthiophen-2-yl)methyl]carbamate
CID 103280983
tert-butyl N-[3-[(4-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 104954028
tert-butyl N-[3-[(5-chlorothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 104954032
tert-butyl N-[2,2-difluoro-3-[(3-methylthiophen-2-yl)methylamino]propyl]carbamate
CID 104954043
tert-butyl N-[2,2-difluoro-3-(thiophen-2-ylmethylamino)propyl]carbamate
CID 104954073

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 104953962) is tert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1ccc(C#N)s1.
What is the InChIKey of tert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is CKBRFLWROPWJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2S/c1-13(2,3)21-12(20)19-9-14(15,16)8-18-7-11-5-4-10(6-17)22-11/h4-5,18H,7-9H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 331.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-cyanothiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 104953962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).