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

C12H17F2NOS — CID 64652015

IUPAC1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)C(N)CS(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NOS/c1-12(2,3)11(15)7-17(16)8-4-5-9(13)10(14)6-8/h4-6,11H,7,15H2,1-3H3
InChIKeyZPYYMXREEVYZQT-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.45
Rot. Bonds3

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

1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine (PubChem CID 64652015) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine
PubChem CID64652015
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)C(N)CS(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NOS/c1-12(2,3)11(15)7-17(16)8-4-5-9(13)10(14)6-8/h4-6,11H,7,15H2,1-3H3
InChIKeyZPYYMXREEVYZQT-UHFFFAOYSA-N
XLogP2.45
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine (CID 64652015) is 1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine is CC(C)(C)C(N)CS(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine?
The InChIKey is ZPYYMXREEVYZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-12(2,3)11(15)7-17(16)8-4-5-9(13)10(14)6-8/h4-6,11H,7,15H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine?
1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine has a molecular weight of 261.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfinyl-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 64652015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).