3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine

C16H22F3N — CID 115517006

IUPAC3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine
SMILESCc1cccc(C2CC(NCCCCC(F)(F)F)C2)c1
InChIInChI=1S/C16H22F3N/c1-12-5-4-6-13(9-12)14-10-15(11-14)20-8-3-2-7-16(17,18)19/h4-6,9,14-15,20H,2-3,7-8,10-11H2,1H3
InChIKeyNOSRLYSHKBIVJV-UHFFFAOYSA-N
MW285.35 g/mol
LogP4.56
Rot. Bonds6

About 3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine

3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine (PubChem CID 115517006) has the molecular formula C16H22F3N and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine
PubChem CID115517006
Molecular FormulaC16H22F3N
Molecular Weight285.35 g/mol
Exact Mass285.17
IUPAC Name3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine
SMILESCc1cccc(C2CC(NCCCCC(F)(F)F)C2)c1
InChIInChI=1S/C16H22F3N/c1-12-5-4-6-13(9-12)14-10-15(11-14)20-8-3-2-7-16(17,18)19/h4-6,9,14-15,20H,2-3,7-8,10-11H2,1H3
InChIKeyNOSRLYSHKBIVJV-UHFFFAOYSA-N
XLogP4.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine?
The IUPAC name of 3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine (CID 115517006) is 3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine.
What is the SMILES notation for 3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine?
The canonical SMILES for 3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine is Cc1cccc(C2CC(NCCCCC(F)(F)F)C2)c1.
What is the InChIKey of 3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine?
The InChIKey is NOSRLYSHKBIVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N/c1-12-5-4-6-13(9-12)14-10-15(11-14)20-8-3-2-7-16(17,18)19/h4-6,9,14-15,20H,2-3,7-8,10-11H2,1H3.
What are the key properties of 3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine?
3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine has a molecular weight of 285.35 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine is sourced from PubChem (CID 115517006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).