tert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate

C16H30F2N2O2 — CID 107257444

IUPACtert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate
SMILESCCC1CCCC(NCC(F)(F)CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30F2N2O2/c1-5-12-7-6-8-13(9-12)19-10-16(17,18)11-20-14(21)22-15(2,3)4/h12-13,19H,5-11H2,1-4H3,(H,20,21)
InChIKeyPNKTZEOOAFEGQQ-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.70
Rot. Bonds6

About tert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate (PubChem CID 107257444) has the molecular formula C16H30F2N2O2 and a molecular weight of 320.42 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate
PubChem CID107257444
Molecular FormulaC16H30F2N2O2
Molecular Weight320.42 g/mol
Exact Mass320.23
IUPAC Nametert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate
SMILESCCC1CCCC(NCC(F)(F)CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30F2N2O2/c1-5-12-7-6-8-13(9-12)19-10-16(17,18)11-20-14(21)22-15(2,3)4/h12-13,19H,5-11H2,1-4H3,(H,20,21)
InChIKeyPNKTZEOOAFEGQQ-UHFFFAOYSA-N
XLogP3.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate (CID 107257444) is tert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate is CCC1CCCC(NCC(F)(F)CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate?
The InChIKey is PNKTZEOOAFEGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2N2O2/c1-5-12-7-6-8-13(9-12)19-10-16(17,18)11-20-14(21)22-15(2,3)4/h12-13,19H,5-11H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate has a molecular weight of 320.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-ethylcyclohexyl)amino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).