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

C14H24F2N4O2 — CID 107257352

IUPACtert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCCn1cncc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H24F2N4O2/c1-5-20-10-18-7-11(20)6-17-8-14(15,16)9-19-12(21)22-13(2,3)4/h7,10,17H,5-6,8-9H2,1-4H3,(H,19,21)
InChIKeyPCJFMDUFFVQXCD-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.15
Rot. Bonds7

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

tert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107257352) has the molecular formula C14H24F2N4O2 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID107257352
Molecular FormulaC14H24F2N4O2
Molecular Weight318.37 g/mol
Exact Mass318.19
IUPAC Nametert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCCn1cncc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H24F2N4O2/c1-5-20-10-18-7-11(20)6-17-8-14(15,16)9-19-12(21)22-13(2,3)4/h7,10,17H,5-6,8-9H2,1-4H3,(H,19,21)
InChIKeyPCJFMDUFFVQXCD-UHFFFAOYSA-N
XLogP2.15
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 107257352) is tert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate is CCn1cncc1CNCC(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is PCJFMDUFFVQXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N4O2/c1-5-20-10-18-7-11(20)6-17-8-14(15,16)9-19-12(21)22-13(2,3)4/h7,10,17H,5-6,8-9H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 318.37 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-ethylimidazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).