1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine

C13H20F3N — CID 135190369

IUPAC1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine
SMILESCCC(C)C1=CCC(C(C)N)C=C1C(F)(F)F
InChIInChI=1S/C13H20F3N/c1-4-8(2)11-6-5-10(9(3)17)7-12(11)13(14,15)16/h6-10H,4-5,17H2,1-3H3
InChIKeyARABULZEIMYDOB-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.81
Rot. Bonds3

About 1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine

1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine (PubChem CID 135190369) has the molecular formula C13H20F3N and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine.

Molecular Properties

Compound Name1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine
PubChem CID135190369
Molecular FormulaC13H20F3N
Molecular Weight247.30 g/mol
Exact Mass247.15
IUPAC Name1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine
SMILESCCC(C)C1=CCC(C(C)N)C=C1C(F)(F)F
InChIInChI=1S/C13H20F3N/c1-4-8(2)11-6-5-10(9(3)17)7-12(11)13(14,15)16/h6-10H,4-5,17H2,1-3H3
InChIKeyARABULZEIMYDOB-UHFFFAOYSA-N
XLogP3.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine?
The IUPAC name of 1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine (CID 135190369) is 1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine.
What is the SMILES notation for 1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine?
The canonical SMILES for 1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine is CCC(C)C1=CCC(C(C)N)C=C1C(F)(F)F.
What is the InChIKey of 1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine?
The InChIKey is ARABULZEIMYDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N/c1-4-8(2)11-6-5-10(9(3)17)7-12(11)13(14,15)16/h6-10H,4-5,17H2,1-3H3.
What are the key properties of 1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine?
1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine has a molecular weight of 247.30 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butan-2-yl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine is sourced from PubChem (CID 135190369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).