3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine

C15H24F3N — CID 123175642

IUPAC3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine
SMILESCC(CN)CC1C=C(C(C)(C)C)C=C(C(F)(F)F)C1
InChIInChI=1S/C15H24F3N/c1-10(9-19)5-11-6-12(14(2,3)4)8-13(7-11)15(16,17)18/h6,8,10-11H,5,7,9,19H2,1-4H3
InChIKeyMXHQPAYMPQAMEW-UHFFFAOYSA-N
MW275.36 g/mol
LogP4.45
Rot. Bonds3

About 3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine

3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine (PubChem CID 123175642) has the molecular formula C15H24F3N and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine
PubChem CID123175642
Molecular FormulaC15H24F3N
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Name3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine
SMILESCC(CN)CC1C=C(C(C)(C)C)C=C(C(F)(F)F)C1
InChIInChI=1S/C15H24F3N/c1-10(9-19)5-11-6-12(14(2,3)4)8-13(7-11)15(16,17)18/h6,8,10-11H,5,7,9,19H2,1-4H3
InChIKeyMXHQPAYMPQAMEW-UHFFFAOYSA-N
XLogP4.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine?
The IUPAC name of 3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine (CID 123175642) is 3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine is CC(CN)CC1C=C(C(C)(C)C)C=C(C(F)(F)F)C1.
What is the InChIKey of 3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine?
The InChIKey is MXHQPAYMPQAMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N/c1-10(9-19)5-11-6-12(14(2,3)4)8-13(7-11)15(16,17)18/h6,8,10-11H,5,7,9,19H2,1-4H3.
What are the key properties of 3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine?
3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine has a molecular weight of 275.36 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 123175642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).