[2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine

C13H18F3NS — CID 141454692

IUPAC[2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine
SMILESCC(C)CCSc1cc(C(F)(F)F)ccc1CN
InChIInChI=1S/C13H18F3NS/c1-9(2)5-6-18-12-7-11(13(14,15)16)4-3-10(12)8-17/h3-4,7,9H,5-6,8,17H2,1-2H3
InChIKeyKKZSBNCHZZWOKL-UHFFFAOYSA-N
MW277.35 g/mol
LogP4.30
Rot. Bonds5

About [2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine

[2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine (PubChem CID 141454692) has the molecular formula C13H18F3NS and a molecular weight of 277.35 g/mol. Its IUPAC name is [2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine
PubChem CID141454692
Molecular FormulaC13H18F3NS
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name[2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine
SMILESCC(C)CCSc1cc(C(F)(F)F)ccc1CN
InChIInChI=1S/C13H18F3NS/c1-9(2)5-6-18-12-7-11(13(14,15)16)4-3-10(12)8-17/h3-4,7,9H,5-6,8,17H2,1-2H3
InChIKeyKKZSBNCHZZWOKL-UHFFFAOYSA-N
XLogP4.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine (CID 141454692) is [2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine is CC(C)CCSc1cc(C(F)(F)F)ccc1CN.
What is the InChIKey of [2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is KKZSBNCHZZWOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-9(2)5-6-18-12-7-11(13(14,15)16)4-3-10(12)8-17/h3-4,7,9H,5-6,8,17H2,1-2H3.
What are the key properties of [2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine?
[2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 277.35 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylsulfanyl)-4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 141454692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).