(2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine

C12H19F2NO2S2 — CID 164628614

IUPAC(2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine
SMILESC[C@H](NCc1ccc(S(C)(=O)=O)s1)C(C)(C)C(F)F
InChIInChI=1S/C12H19F2NO2S2/c1-8(12(2,3)11(13)14)15-7-9-5-6-10(18-9)19(4,16)17/h5-6,8,11,15H,7H2,1-4H3/t8-/m0/s1
InChIKeyPCWLMFHMHILIQY-QMMMGPOBSA-N
MW311.42 g/mol
LogP2.92
Rot. Bonds6

About (2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine

(2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine (PubChem CID 164628614) has the molecular formula C12H19F2NO2S2 and a molecular weight of 311.42 g/mol. Its IUPAC name is (2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine
PubChem CID164628614
Molecular FormulaC12H19F2NO2S2
Molecular Weight311.42 g/mol
Exact Mass311.08
IUPAC Name(2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine
SMILESC[C@H](NCc1ccc(S(C)(=O)=O)s1)C(C)(C)C(F)F
InChIInChI=1S/C12H19F2NO2S2/c1-8(12(2,3)11(13)14)15-7-9-5-6-10(18-9)19(4,16)17/h5-6,8,11,15H,7H2,1-4H3/t8-/m0/s1
InChIKeyPCWLMFHMHILIQY-QMMMGPOBSA-N
XLogP2.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine?
The IUPAC name of (2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine (CID 164628614) is (2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine.
What is the SMILES notation for (2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine?
The canonical SMILES for (2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine is C[C@H](NCc1ccc(S(C)(=O)=O)s1)C(C)(C)C(F)F.
What is the InChIKey of (2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine?
The InChIKey is PCWLMFHMHILIQY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19F2NO2S2/c1-8(12(2,3)11(13)14)15-7-9-5-6-10(18-9)19(4,16)17/h5-6,8,11,15H,7H2,1-4H3/t8-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine?
(2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine has a molecular weight of 311.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-3,3-dimethyl-N-[(5-methylsulfonylthiophen-2-yl)methyl]butan-2-amine is sourced from PubChem (CID 164628614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).