1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine

C9H12F5NS — CID 23643874

IUPAC1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C9H12F5NS/c1-7(15)5-8-3-2-4-9(6-8)16(10,11,12,13)14/h2-4,6-7H,5,15H2,1H3
InChIKeyYGBSUVPUXAMOTQ-UHFFFAOYSA-N
MW261.26 g/mol
LogP4.23
Rot. Bonds3

About 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine

1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine (PubChem CID 23643874) has the molecular formula C9H12F5NS and a molecular weight of 261.26 g/mol. Its IUPAC name is 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine
PubChem CID23643874
Molecular FormulaC9H12F5NS
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Name1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C9H12F5NS/c1-7(15)5-8-3-2-4-9(6-8)16(10,11,12,13)14/h2-4,6-7H,5,15H2,1H3
InChIKeyYGBSUVPUXAMOTQ-UHFFFAOYSA-N
XLogP4.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine?
The IUPAC name of 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine (CID 23643874) is 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine is CC(N)Cc1cccc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine?
The InChIKey is YGBSUVPUXAMOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NS/c1-7(15)5-8-3-2-4-9(6-8)16(10,11,12,13)14/h2-4,6-7H,5,15H2,1H3.
What are the key properties of 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine?
1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine has a molecular weight of 261.26 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine is sourced from PubChem (CID 23643874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).