2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline

C12H18FNO2S — CID 43717671

IUPAC2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline
SMILESCC(C)C(C)Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H18FNO2S/c1-8(2)9(3)14-12-7-10(17(4,15)16)5-6-11(12)13/h5-9,14H,1-4H3
InChIKeyLHUKOJJOAMSMQH-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.69
Rot. Bonds4

About 2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline

2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline (PubChem CID 43717671) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline
PubChem CID43717671
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline
SMILESCC(C)C(C)Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H18FNO2S/c1-8(2)9(3)14-12-7-10(17(4,15)16)5-6-11(12)13/h5-9,14H,1-4H3
InChIKeyLHUKOJJOAMSMQH-UHFFFAOYSA-N
XLogP2.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-[1-(4-fluorophenyl)ethyl]-5-methylsulfonylaniline
CID 43717680
2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline
CID 43717574
2,5-difluoro-N-(3-methylbutan-2-yl)aniline
CID 43192572
2-fluoro-5-methylsulfonyl-N-nonan-2-ylaniline
CID 43717653
2-chloro-N-(1,1-difluoropropan-2-yl)-5-methylsulfonylaniline
CID 102868375
3-(2-fluoro-5-methylsulfonylanilino)propane-1,2-diol
CID 168593347
(2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid
CID 122050702
(2R)-2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3,3-dimethylbutanamide
CID 103928803
4-fluoro-3-(3-methylbutan-2-ylamino)benzamide
CID 43701145
5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid
CID 62964722
N,4-dimethyl-3-(3-methylbutan-2-ylamino)benzenesulfonamide
CID 43752081
2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylpentanamide
CID 43708238

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline?
The IUPAC name of 2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline (CID 43717671) is 2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline.
What is the SMILES notation for 2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline?
The canonical SMILES for 2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline is CC(C)C(C)Nc1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline?
The InChIKey is LHUKOJJOAMSMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-8(2)9(3)14-12-7-10(17(4,15)16)5-6-11(12)13/h5-9,14H,1-4H3.
What are the key properties of 2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline?
2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline has a molecular weight of 259.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline is sourced from PubChem (CID 43717671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).