1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine

C11H15F6NS — CID 118196196

IUPAC1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)C(N)c1ccc(S(F)(F)(F)(F)F)cc1F
InChIInChI=1S/C11H15F6NS/c1-11(2,3)10(18)8-5-4-7(6-9(8)12)19(13,14,15,16)17/h4-6,10H,18H2,1-3H3
InChIKeyVRCNISSPYFBYPP-UHFFFAOYSA-N
MW307.30 g/mol
LogP5.53
Rot. Bonds2

About 1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine

1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine (PubChem CID 118196196) has the molecular formula C11H15F6NS and a molecular weight of 307.30 g/mol. Its IUPAC name is 1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine
PubChem CID118196196
Molecular FormulaC11H15F6NS
Molecular Weight307.30 g/mol
Exact Mass307.08
IUPAC Name1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)C(N)c1ccc(S(F)(F)(F)(F)F)cc1F
InChIInChI=1S/C11H15F6NS/c1-11(2,3)10(18)8-5-4-7(6-9(8)12)19(13,14,15,16)17/h4-6,10H,18H2,1-3H3
InChIKeyVRCNISSPYFBYPP-UHFFFAOYSA-N
XLogP5.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.30
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of 1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine (CID 118196196) is 1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for 1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine is CC(C)(C)C(N)c1ccc(S(F)(F)(F)(F)F)cc1F.
What is the InChIKey of 1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine?
The InChIKey is VRCNISSPYFBYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6NS/c1-11(2,3)10(18)8-5-4-7(6-9(8)12)19(13,14,15,16)17/h4-6,10H,18H2,1-3H3.
What are the key properties of 1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine?
1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine has a molecular weight of 307.30 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 118196196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).