4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine

C15H21F4NS — CID 146212588

IUPAC4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine
SMILESCC(C)(C)c1cc(CCCCN)cc(SC(F)(F)F)c1F
InChIInChI=1S/C15H21F4NS/c1-14(2,3)11-8-10(6-4-5-7-20)9-12(13(11)16)21-15(17,18)19/h8-9H,4-7,20H2,1-3H3
InChIKeyWNONJCYNDUNDOX-UHFFFAOYSA-N
MW323.40 g/mol
LogP5.02
Rot. Bonds5

About 4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine

4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine (PubChem CID 146212588) has the molecular formula C15H21F4NS and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine
PubChem CID146212588
Molecular FormulaC15H21F4NS
Molecular Weight323.40 g/mol
Exact Mass323.13
IUPAC Name4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine
SMILESCC(C)(C)c1cc(CCCCN)cc(SC(F)(F)F)c1F
InChIInChI=1S/C15H21F4NS/c1-14(2,3)11-8-10(6-4-5-7-20)9-12(13(11)16)21-15(17,18)19/h8-9H,4-7,20H2,1-3H3
InChIKeyWNONJCYNDUNDOX-UHFFFAOYSA-N
XLogP5.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.40
LogP ≤ 55.02
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 4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine?
The IUPAC name of 4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine (CID 146212588) is 4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine?
The canonical SMILES for 4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine is CC(C)(C)c1cc(CCCCN)cc(SC(F)(F)F)c1F.
What is the InChIKey of 4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine?
The InChIKey is WNONJCYNDUNDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4NS/c1-14(2,3)11-8-10(6-4-5-7-20)9-12(13(11)16)21-15(17,18)19/h8-9H,4-7,20H2,1-3H3.
What are the key properties of 4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine?
4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine has a molecular weight of 323.40 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-4-fluoro-5-(trifluoromethylsulfanyl)phenyl]butan-1-amine is sourced from PubChem (CID 146212588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).