2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline

C12H18FNS — CID 107748794

IUPAC2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
SMILESCC(C)C(C)SCc1cccc(N)c1F
InChIInChI=1S/C12H18FNS/c1-8(2)9(3)15-7-10-5-4-6-11(14)12(10)13/h4-6,8-9H,7,14H2,1-3H3
InChIKeyUSVZVCHMQJJVBM-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.69
Rot. Bonds4

About 2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline

2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline (PubChem CID 107748794) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
PubChem CID107748794
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
SMILESCC(C)C(C)SCc1cccc(N)c1F
InChIInChI=1S/C12H18FNS/c1-8(2)9(3)15-7-10-5-4-6-11(14)12(10)13/h4-6,8-9H,7,14H2,1-3H3
InChIKeyUSVZVCHMQJJVBM-UHFFFAOYSA-N
XLogP3.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.69
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-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748659
3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748650
2-fluoro-3-(propan-2-yloxymethyl)aniline
CID 107347884
2-fluoro-3-(phenylsulfanylmethyl)aniline
CID 107349748
2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline
CID 107349838
3-[[butan-2-yl(methyl)amino]methyl]-2-fluoroaniline
CID 107347223
3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline
CID 107349747
3-(cyclopentylsulfanylmethyl)-2-fluoroaniline
CID 107349821
2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid
CID 107746260
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
CID 107349771
3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline
CID 107869377
3-(cyclohexylsulfanylmethyl)-2-fluoroaniline
CID 107349798

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline?
The IUPAC name of 2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline (CID 107748794) is 2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline is CC(C)C(C)SCc1cccc(N)c1F.
What is the InChIKey of 2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline?
The InChIKey is USVZVCHMQJJVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-8(2)9(3)15-7-10-5-4-6-11(14)12(10)13/h4-6,8-9H,7,14H2,1-3H3.
What are the key properties of 2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline?
2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline has a molecular weight of 227.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 107748794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).