N-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine

C16H22F3N — CID 166767563

IUPACN-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine
SMILESCNC1CC(C2=CC(C3(C(F)(F)F)CC3)C(C)C=C2)C1
InChIInChI=1S/C16H22F3N/c1-10-3-4-11(12-7-13(8-12)20-2)9-14(10)15(5-6-15)16(17,18)19/h3-4,9-10,12-14,20H,5-8H2,1-2H3
InChIKeyHREDFQZIUPUXRG-UHFFFAOYSA-N
MW285.35 g/mol
LogP4.08
Rot. Bonds3

About N-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine

N-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine (PubChem CID 166767563) has the molecular formula C16H22F3N and a molecular weight of 285.35 g/mol. Its IUPAC name is N-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine
PubChem CID166767563
Molecular FormulaC16H22F3N
Molecular Weight285.35 g/mol
Exact Mass285.17
IUPAC NameN-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine
SMILESCNC1CC(C2=CC(C3(C(F)(F)F)CC3)C(C)C=C2)C1
InChIInChI=1S/C16H22F3N/c1-10-3-4-11(12-7-13(8-12)20-2)9-14(10)15(5-6-15)16(17,18)19/h3-4,9-10,12-14,20H,5-8H2,1-2H3
InChIKeyHREDFQZIUPUXRG-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine?
The IUPAC name of N-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine (CID 166767563) is N-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine.
What is the SMILES notation for N-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine?
The canonical SMILES for N-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine is CNC1CC(C2=CC(C3(C(F)(F)F)CC3)C(C)C=C2)C1.
What is the InChIKey of N-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine?
The InChIKey is HREDFQZIUPUXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N/c1-10-3-4-11(12-7-13(8-12)20-2)9-14(10)15(5-6-15)16(17,18)19/h3-4,9-10,12-14,20H,5-8H2,1-2H3.
What are the key properties of N-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine?
N-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine has a molecular weight of 285.35 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-methyl-3-[1-(trifluoromethyl)cyclopropyl]cyclohexa-1,5-dien-1-yl]cyclobutan-1-amine is sourced from PubChem (CID 166767563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).