tert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate

C15H26F2N2O2 — CID 104954062

IUPACtert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCC1CC=CCC1
InChIInChI=1S/C15H26F2N2O2/c1-14(2,3)21-13(20)19-11-15(16,17)10-18-9-12-7-5-4-6-8-12/h4-5,12,18H,6-11H2,1-3H3,(H,19,20)
InChIKeyVXCIAOMDRNOHNI-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.09
Rot. Bonds6

About tert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate

tert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate (PubChem CID 104954062) has the molecular formula C15H26F2N2O2 and a molecular weight of 304.38 g/mol. Its IUPAC name is tert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate
PubChem CID104954062
Molecular FormulaC15H26F2N2O2
Molecular Weight304.38 g/mol
Exact Mass304.20
IUPAC Nametert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCC1CC=CCC1
InChIInChI=1S/C15H26F2N2O2/c1-14(2,3)21-13(20)19-11-15(16,17)10-18-9-12-7-5-4-6-8-12/h4-5,12,18H,6-11H2,1-3H3,(H,19,20)
InChIKeyVXCIAOMDRNOHNI-UHFFFAOYSA-N
XLogP3.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate (CID 104954062) is tert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCC1CC=CCC1.
What is the InChIKey of tert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate?
The InChIKey is VXCIAOMDRNOHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N2O2/c1-14(2,3)21-13(20)19-11-15(16,17)10-18-9-12-7-5-4-6-8-12/h4-5,12,18H,6-11H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate has a molecular weight of 304.38 g/mol, XLogP of 3.09, 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-(cyclohex-3-en-1-ylmethylamino)-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 104954062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).