N-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine

C13H21F6NO — CID 102721859

IUPACN-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine
SMILESCCNC1CC(C)CC(C)C1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H21F6NO/c1-4-20-9-6-7(2)5-8(3)10(9)21-11(12(14,15)16)13(17,18)19/h7-11,20H,4-6H2,1-3H3
InChIKeyIWZMSUDDDWQNRA-UHFFFAOYSA-N
MW321.31 g/mol
LogP3.91
Rot. Bonds4

About N-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine

N-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine (PubChem CID 102721859) has the molecular formula C13H21F6NO and a molecular weight of 321.31 g/mol. Its IUPAC name is N-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine
PubChem CID102721859
Molecular FormulaC13H21F6NO
Molecular Weight321.31 g/mol
Exact Mass321.15
IUPAC NameN-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine
SMILESCCNC1CC(C)CC(C)C1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H21F6NO/c1-4-20-9-6-7(2)5-8(3)10(9)21-11(12(14,15)16)13(17,18)19/h7-11,20H,4-6H2,1-3H3
InChIKeyIWZMSUDDDWQNRA-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine?
The IUPAC name of N-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine (CID 102721859) is N-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine?
The canonical SMILES for N-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine is CCNC1CC(C)CC(C)C1OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine?
The InChIKey is IWZMSUDDDWQNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F6NO/c1-4-20-9-6-7(2)5-8(3)10(9)21-11(12(14,15)16)13(17,18)19/h7-11,20H,4-6H2,1-3H3.
What are the key properties of N-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine?
N-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine has a molecular weight of 321.31 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,5-dimethylcyclohexan-1-amine is sourced from PubChem (CID 102721859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).