2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine

C14H21F6N — CID 123409973

IUPAC2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine
SMILESCCC1C=C(C(F)(C(C)(F)F)C(F)(F)F)CC(CC)C1N
InChIInChI=1S/C14H21F6N/c1-4-8-6-10(7-9(5-2)11(8)21)13(17,12(3,15)16)14(18,19)20/h6,8-9,11H,4-5,7,21H2,1-3H3
InChIKeyRWUSPPCOCSECSY-UHFFFAOYSA-N
MW317.32 g/mol
LogP4.62
Rot. Bonds4

About 2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine

2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine (PubChem CID 123409973) has the molecular formula C14H21F6N and a molecular weight of 317.32 g/mol. Its IUPAC name is 2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine.

Molecular Properties

Compound Name2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine
PubChem CID123409973
Molecular FormulaC14H21F6N
Molecular Weight317.32 g/mol
Exact Mass317.16
IUPAC Name2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine
SMILESCCC1C=C(C(F)(C(C)(F)F)C(F)(F)F)CC(CC)C1N
InChIInChI=1S/C14H21F6N/c1-4-8-6-10(7-9(5-2)11(8)21)13(17,12(3,15)16)14(18,19)20/h6,8-9,11H,4-5,7,21H2,1-3H3
InChIKeyRWUSPPCOCSECSY-UHFFFAOYSA-N
XLogP4.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine?
The IUPAC name of 2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine (CID 123409973) is 2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine.
What is the SMILES notation for 2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine?
The canonical SMILES for 2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine is CCC1C=C(C(F)(C(C)(F)F)C(F)(F)F)CC(CC)C1N.
What is the InChIKey of 2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine?
The InChIKey is RWUSPPCOCSECSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F6N/c1-4-8-6-10(7-9(5-2)11(8)21)13(17,12(3,15)16)14(18,19)20/h6,8-9,11H,4-5,7,21H2,1-3H3.
What are the key properties of 2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine?
2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine has a molecular weight of 317.32 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine is sourced from PubChem (CID 123409973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).