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

C11H16F3N — CID 67316050

IUPAC1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine
SMILESCCCC(N)C1(C(F)(F)F)C=CC=CC1
InChIInChI=1S/C11H16F3N/c1-2-6-9(15)10(11(12,13)14)7-4-3-5-8-10/h3-5,7,9H,2,6,8,15H2,1H3
InChIKeyCRGKJKPTTAPOEN-UHFFFAOYSA-N
MW219.25 g/mol
LogP3.18
Rot. Bonds3

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

1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine (PubChem CID 67316050) has the molecular formula C11H16F3N and a molecular weight of 219.25 g/mol. Its IUPAC name is 1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine
PubChem CID67316050
Molecular FormulaC11H16F3N
Molecular Weight219.25 g/mol
Exact Mass219.12
IUPAC Name1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine
SMILESCCCC(N)C1(C(F)(F)F)C=CC=CC1
InChIInChI=1S/C11H16F3N/c1-2-6-9(15)10(11(12,13)14)7-4-3-5-8-10/h3-5,7,9H,2,6,8,15H2,1H3
InChIKeyCRGKJKPTTAPOEN-UHFFFAOYSA-N
XLogP3.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine?
The IUPAC name of 1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine (CID 67316050) is 1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine.
What is the SMILES notation for 1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine?
The canonical SMILES for 1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine is CCCC(N)C1(C(F)(F)F)C=CC=CC1.
What is the InChIKey of 1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine?
The InChIKey is CRGKJKPTTAPOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N/c1-2-6-9(15)10(11(12,13)14)7-4-3-5-8-10/h3-5,7,9H,2,6,8,15H2,1H3.
What are the key properties of 1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine?
1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine has a molecular weight of 219.25 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butan-1-amine is sourced from PubChem (CID 67316050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).