thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine

C12H14F3NS — CID 80622365

IUPACthiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine
SMILESNC(c1ccc(C(F)(F)F)cc1)C1CCCS1
InChIInChI=1S/C12H14F3NS/c13-12(14,15)9-5-3-8(4-6-9)11(16)10-2-1-7-17-10/h3-6,10-11H,1-2,7,16H2
InChIKeyPAIQNGLPBWKDTO-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.60
Rot. Bonds2

About thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine

thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 80622365) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Namethiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID80622365
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Namethiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine
SMILESNC(c1ccc(C(F)(F)F)cc1)C1CCCS1
InChIInChI=1S/C12H14F3NS/c13-12(14,15)9-5-3-8(4-6-9)11(16)10-2-1-7-17-10/h3-6,10-11H,1-2,7,16H2
InChIKeyPAIQNGLPBWKDTO-UHFFFAOYSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine (CID 80622365) is thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine is NC(c1ccc(C(F)(F)F)cc1)C1CCCS1.
What is the InChIKey of thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is PAIQNGLPBWKDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c13-12(14,15)9-5-3-8(4-6-9)11(16)10-2-1-7-17-10/h3-6,10-11H,1-2,7,16H2.
What are the key properties of thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine?
thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 261.31 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-2-yl-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 80622365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).