6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

C11H16F3NS — CID 118240015

IUPAC6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESCCCCSC1(C(F)(F)F)C=CC=CC1N
InChIInChI=1S/C11H16F3NS/c1-2-3-8-16-10(11(12,13)14)7-5-4-6-9(10)15/h4-7,9H,2-3,8,15H2,1H3
InChIKeyNQXJUKZHEMUFHE-UHFFFAOYSA-N
MW251.32 g/mol
LogP3.27
Rot. Bonds4

About 6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 118240015) has the molecular formula C11H16F3NS and a molecular weight of 251.32 g/mol. Its IUPAC name is 6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
PubChem CID118240015
Molecular FormulaC11H16F3NS
Molecular Weight251.32 g/mol
Exact Mass251.10
IUPAC Name6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESCCCCSC1(C(F)(F)F)C=CC=CC1N
InChIInChI=1S/C11H16F3NS/c1-2-3-8-16-10(11(12,13)14)7-5-4-6-9(10)15/h4-7,9H,2-3,8,15H2,1H3
InChIKeyNQXJUKZHEMUFHE-UHFFFAOYSA-N
XLogP3.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (CID 118240015) is 6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is CCCCSC1(C(F)(F)F)C=CC=CC1N.
What is the InChIKey of 6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is NQXJUKZHEMUFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NS/c1-2-3-8-16-10(11(12,13)14)7-5-4-6-9(10)15/h4-7,9H,2-3,8,15H2,1H3.
What are the key properties of 6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 251.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 118240015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).