N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline

C12H18FNOS — CID 97236799

IUPACN-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline
SMILESC[S@](=O)c1ccc(NCC(C)(C)C)cc1F
InChIInChI=1S/C12H18FNOS/c1-12(2,3)8-14-9-5-6-11(16(4)15)10(13)7-9/h5-7,14H,8H2,1-4H3/t16-/m0/s1
InChIKeyZUQCOPBBCXSYOY-INIZCTEOSA-N
MW243.35 g/mol
LogP3.02
Rot. Bonds3

About N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline

N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline (PubChem CID 97236799) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline
PubChem CID97236799
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC NameN-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline
SMILESC[S@](=O)c1ccc(NCC(C)(C)C)cc1F
InChIInChI=1S/C12H18FNOS/c1-12(2,3)8-14-9-5-6-11(16(4)15)10(13)7-9/h5-7,14H,8H2,1-4H3/t16-/m0/s1
InChIKeyZUQCOPBBCXSYOY-INIZCTEOSA-N
XLogP3.02
TPSA29.10 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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline?
The IUPAC name of N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline (CID 97236799) is N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline is C[S@](=O)c1ccc(NCC(C)(C)C)cc1F.
What is the InChIKey of N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline?
The InChIKey is ZUQCOPBBCXSYOY-INIZCTEOSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-12(2,3)8-14-9-5-6-11(16(4)15)10(13)7-9/h5-7,14H,8H2,1-4H3/t16-/m0/s1.
What are the key properties of N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline?
N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline has a molecular weight of 243.35 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline is sourced from PubChem (CID 97236799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).