N-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine

C13H25F2NO — CID 82007335

IUPACN-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine
SMILESCC1CCC(CNC(C)C)(OCC(F)F)CC1
InChIInChI=1S/C13H25F2NO/c1-10(2)16-9-13(17-8-12(14)15)6-4-11(3)5-7-13/h10-12,16H,4-9H2,1-3H3
InChIKeyHREBSNLDSSWQQC-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.21
Rot. Bonds6

About N-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine

N-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine (PubChem CID 82007335) has the molecular formula C13H25F2NO and a molecular weight of 249.34 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine
PubChem CID82007335
Molecular FormulaC13H25F2NO
Molecular Weight249.34 g/mol
Exact Mass249.19
IUPAC NameN-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine
SMILESCC1CCC(CNC(C)C)(OCC(F)F)CC1
InChIInChI=1S/C13H25F2NO/c1-10(2)16-9-13(17-8-12(14)15)6-4-11(3)5-7-13/h10-12,16H,4-9H2,1-3H3
InChIKeyHREBSNLDSSWQQC-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine (CID 82007335) is N-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine is CC1CCC(CNC(C)C)(OCC(F)F)CC1.
What is the InChIKey of N-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine?
The InChIKey is HREBSNLDSSWQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO/c1-10(2)16-9-13(17-8-12(14)15)6-4-11(3)5-7-13/h10-12,16H,4-9H2,1-3H3.
What are the key properties of N-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine?
N-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine has a molecular weight of 249.34 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethoxy)-4-methylcyclohexyl]methyl]propan-2-amine is sourced from PubChem (CID 82007335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).