[1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine

C17H24F3NS — CID 90210426

IUPAC[1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine
SMILESCC(C)(C)c1cc(CCC2(CN)CC2)cc(SC(F)(F)F)c1
InChIInChI=1S/C17H24F3NS/c1-15(2,3)13-8-12(4-5-16(11-21)6-7-16)9-14(10-13)22-17(18,19)20/h8-10H,4-7,11,21H2,1-3H3
InChIKeyLASSAAVWZRQTJV-UHFFFAOYSA-N
MW331.45 g/mol
LogP5.27
Rot. Bonds5

About [1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine

[1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine (PubChem CID 90210426) has the molecular formula C17H24F3NS and a molecular weight of 331.45 g/mol. Its IUPAC name is [1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine.

Molecular Properties

Compound Name[1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine
PubChem CID90210426
Molecular FormulaC17H24F3NS
Molecular Weight331.45 g/mol
Exact Mass331.16
IUPAC Name[1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine
SMILESCC(C)(C)c1cc(CCC2(CN)CC2)cc(SC(F)(F)F)c1
InChIInChI=1S/C17H24F3NS/c1-15(2,3)13-8-12(4-5-16(11-21)6-7-16)9-14(10-13)22-17(18,19)20/h8-10H,4-7,11,21H2,1-3H3
InChIKeyLASSAAVWZRQTJV-UHFFFAOYSA-N
XLogP5.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.45
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine?
The IUPAC name of [1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine (CID 90210426) is [1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine.
What is the SMILES notation for [1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine?
The canonical SMILES for [1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine is CC(C)(C)c1cc(CCC2(CN)CC2)cc(SC(F)(F)F)c1.
What is the InChIKey of [1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine?
The InChIKey is LASSAAVWZRQTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NS/c1-15(2,3)13-8-12(4-5-16(11-21)6-7-16)9-14(10-13)22-17(18,19)20/h8-10H,4-7,11,21H2,1-3H3.
What are the key properties of [1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine?
[1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine has a molecular weight of 331.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine is sourced from PubChem (CID 90210426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).