3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine

C12H20F3N — CID 105163485

IUPAC3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine
SMILESCC(C)=CC(N)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H20F3N/c1-8(2)7-11(16)9-3-5-10(6-4-9)12(13,14)15/h7,9-11H,3-6,16H2,1-2H3
InChIKeyMGIMONXABHJMGY-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.65
Rot. Bonds2

About 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine

3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine (PubChem CID 105163485) has the molecular formula C12H20F3N and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine
PubChem CID105163485
Molecular FormulaC12H20F3N
Molecular Weight235.29 g/mol
Exact Mass235.15
IUPAC Name3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine
SMILESCC(C)=CC(N)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H20F3N/c1-8(2)7-11(16)9-3-5-10(6-4-9)12(13,14)15/h7,9-11H,3-6,16H2,1-2H3
InChIKeyMGIMONXABHJMGY-UHFFFAOYSA-N
XLogP3.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.65
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 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine?
The IUPAC name of 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine (CID 105163485) is 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine?
The canonical SMILES for 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine is CC(C)=CC(N)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine?
The InChIKey is MGIMONXABHJMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N/c1-8(2)7-11(16)9-3-5-10(6-4-9)12(13,14)15/h7,9-11H,3-6,16H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine?
3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine has a molecular weight of 235.29 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(trifluoromethyl)cyclohexyl]but-2-en-1-amine is sourced from PubChem (CID 105163485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).