1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine

C12H18FNOS — CID 64657703

IUPAC1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)C(N)CS(=O)c1ccc(F)cc1
InChIInChI=1S/C12H18FNOS/c1-12(2,3)11(14)8-16(15)10-6-4-9(13)5-7-10/h4-7,11H,8,14H2,1-3H3
InChIKeyTXRWRWITKJHZNL-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.31
Rot. Bonds3

About 1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine

1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine (PubChem CID 64657703) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine
PubChem CID64657703
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)C(N)CS(=O)c1ccc(F)cc1
InChIInChI=1S/C12H18FNOS/c1-12(2,3)11(14)8-16(15)10-6-4-9(13)5-7-10/h4-7,11H,8,14H2,1-3H3
InChIKeyTXRWRWITKJHZNL-UHFFFAOYSA-N
XLogP2.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine (CID 64657703) is 1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine is CC(C)(C)C(N)CS(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine?
The InChIKey is TXRWRWITKJHZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-12(2,3)11(14)8-16(15)10-6-4-9(13)5-7-10/h4-7,11H,8,14H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine?
1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine has a molecular weight of 243.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 64657703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).