2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine

C9H12F5NS — CID 118201808

IUPAC2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine
SMILESCC(C)(N)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C9H12F5NS/c1-9(2,15)7-3-5-8(6-4-7)16(10,11,12,13)14/h3-6H,15H2,1-2H3
InChIKeyCEYMNQSQJVYCEI-UHFFFAOYSA-N
MW261.26 g/mol
LogP4.54
Rot. Bonds2

About 2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine

2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine (PubChem CID 118201808) has the molecular formula C9H12F5NS and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine
PubChem CID118201808
Molecular FormulaC9H12F5NS
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Name2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine
SMILESCC(C)(N)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C9H12F5NS/c1-9(2,15)7-3-5-8(6-4-7)16(10,11,12,13)14/h3-6H,15H2,1-2H3
InChIKeyCEYMNQSQJVYCEI-UHFFFAOYSA-N
XLogP4.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine?
The IUPAC name of 2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine (CID 118201808) is 2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine.
What is the SMILES notation for 2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine?
The canonical SMILES for 2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine is CC(C)(N)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine?
The InChIKey is CEYMNQSQJVYCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NS/c1-9(2,15)7-3-5-8(6-4-7)16(10,11,12,13)14/h3-6H,15H2,1-2H3.
What are the key properties of 2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine?
2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine has a molecular weight of 261.26 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine is sourced from PubChem (CID 118201808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).