4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline

C12H18FNOS — CID 107753697

IUPAC4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline
SMILESCC(C)C(C)S(=O)Cc1cc(F)ccc1N
InChIInChI=1S/C12H18FNOS/c1-8(2)9(3)16(15)7-10-6-11(13)4-5-12(10)14/h4-6,8-9H,7,14H2,1-3H3
InChIKeyRLKXLAILMQDVTB-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.70
Rot. Bonds4

About 4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline

4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline (PubChem CID 107753697) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline
PubChem CID107753697
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline
SMILESCC(C)C(C)S(=O)Cc1cc(F)ccc1N
InChIInChI=1S/C12H18FNOS/c1-8(2)9(3)16(15)7-10-6-11(13)4-5-12(10)14/h4-6,8-9H,7,14H2,1-3H3
InChIKeyRLKXLAILMQDVTB-UHFFFAOYSA-N
XLogP2.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline
CID 61303413
3-fluoro-4-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753733
7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 107753748
4-chloro-3-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753720
2-(cyclopentylsulfinylmethyl)-4-fluoroaniline
CID 63115418
2-(3-aminobutyl)-4-fluoroaniline
CID 105440162
4-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753664
2-[(dimethylamino)methyl]-4-fluoroaniline
CID 43443724
4-fluoro-2-propylaniline
CID 23348947
2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline
CID 62804254
4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 61288843
4-fluoro-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline
CID 62980353

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline?
The IUPAC name of 4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline (CID 107753697) is 4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline.
What is the SMILES notation for 4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline?
The canonical SMILES for 4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline is CC(C)C(C)S(=O)Cc1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline?
The InChIKey is RLKXLAILMQDVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-8(2)9(3)16(15)7-10-6-11(13)4-5-12(10)14/h4-6,8-9H,7,14H2,1-3H3.
What are the key properties of 4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline?
4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline has a molecular weight of 243.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline is sourced from PubChem (CID 107753697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).