N-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine

C16H29F2NO — CID 82006482

IUPACN-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine
SMILESCC(C)(C)C1CCC(CNC2CC2)(OCC(F)F)CC1
InChIInChI=1S/C16H29F2NO/c1-15(2,3)12-6-8-16(9-7-12,20-10-14(17)18)11-19-13-4-5-13/h12-14,19H,4-11H2,1-3H3
InChIKeyVDJGUZRXSVDZMY-UHFFFAOYSA-N
MW289.41 g/mol
LogP4.00
Rot. Bonds6

About N-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine

N-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine (PubChem CID 82006482) has the molecular formula C16H29F2NO and a molecular weight of 289.41 g/mol. Its IUPAC name is N-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine
PubChem CID82006482
Molecular FormulaC16H29F2NO
Molecular Weight289.41 g/mol
Exact Mass289.22
IUPAC NameN-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine
SMILESCC(C)(C)C1CCC(CNC2CC2)(OCC(F)F)CC1
InChIInChI=1S/C16H29F2NO/c1-15(2,3)12-6-8-16(9-7-12,20-10-14(17)18)11-19-13-4-5-13/h12-14,19H,4-11H2,1-3H3
InChIKeyVDJGUZRXSVDZMY-UHFFFAOYSA-N
XLogP4.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 55036775
CID 55036775
CID 55036776
CID 55036776
CID 55036822
CID 55036822
CID 61755493
CID 61755493
CID 61756303
CID 61756303
CID 61757104
CID 61757104
CID 62108898
CID 62108898
CID 62108899
CID 62108899
CID 62108900
CID 62108900
CID 62109071
CID 62109071
CID 62109072
CID 62109072
CID 62109243
CID 62109243

Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine (CID 82006482) is N-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine is CC(C)(C)C1CCC(CNC2CC2)(OCC(F)F)CC1.
What is the InChIKey of N-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine?
The InChIKey is VDJGUZRXSVDZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F2NO/c1-15(2,3)12-6-8-16(9-7-12,20-10-14(17)18)11-19-13-4-5-13/h12-14,19H,4-11H2,1-3H3.
What are the key properties of N-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine?
N-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine has a molecular weight of 289.41 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-1-(2,2-difluoroethoxy)cyclohexyl]methyl]cyclopropanamine is sourced from PubChem (CID 82006482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).