N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane

C13H22FNS — CID 158387841

IUPACN-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane
SMILESC.CSc1ccc(NCC(C)(C)C)cc1F
InChIInChI=1S/C12H18FNS.CH4/c1-12(2,3)8-14-9-5-6-11(15-4)10(13)7-9;/h5-7,14H,8H2,1-4H3;1H4
InChIKeyGWORAUCLWHRLNG-UHFFFAOYSA-N
MW243.39 g/mol
LogP4.64
Rot. Bonds3

About N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane

N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane (PubChem CID 158387841) has the molecular formula C13H22FNS and a molecular weight of 243.39 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane
PubChem CID158387841
Molecular FormulaC13H22FNS
Molecular Weight243.39 g/mol
Exact Mass243.15
IUPAC NameN-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane
SMILESC.CSc1ccc(NCC(C)(C)C)cc1F
InChIInChI=1S/C12H18FNS.CH4/c1-12(2,3)8-14-9-5-6-11(15-4)10(13)7-9;/h5-7,14H,8H2,1-4H3;1H4
InChIKeyGWORAUCLWHRLNG-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(2,2-dimethylpropyl)-3-fluoroaniline
CID 65436695
N-(cyclopropylmethyl)-3-fluoro-4-methylsulfanylaniline
CID 130636979
N-(2,2-dimethylpropyl)-3-fluoro-4-[(S)-methylsulfinyl]aniline
CID 97236799
2,2,2-trifluoro-N'-(3-fluoro-4-methylsulfanylanilino)ethanimidamide
CID 10015803
2,2,2-trifluoro-N-(3-fluoro-4-methylsulfanylphenyl)acetamide
CID 142667086
3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline
CID 115887991
3-fluoro-N-[1-(1-methylcyclopropyl)ethyl]-4-methylsulfanylaniline
CID 115929407
N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline
CID 53417290
N-(2,2-dimethylpropyl)-6-fluoropyridin-3-amine
CID 115749488
N-(2,2-dimethylpropyl)-4-methylaniline
CID 20674504
4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine
CID 115124017
1-N,3-N-bis(2,2-dimethylpropyl)benzene-1,3-diamine;bis(trimethylalumane)
CID 16685522

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane?
The IUPAC name of N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane (CID 158387841) is N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane.
What is the SMILES notation for N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane?
The canonical SMILES for N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane is C.CSc1ccc(NCC(C)(C)C)cc1F.
What is the InChIKey of N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane?
The InChIKey is GWORAUCLWHRLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS.CH4/c1-12(2,3)8-14-9-5-6-11(15-4)10(13)7-9;/h5-7,14H,8H2,1-4H3;1H4.
What are the key properties of N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane?
N-(2,2-dimethylpropyl)-3-fluoro-4-methylsulfanylaniline;methane has a molecular weight of 243.39 g/mol, XLogP of 4.64, 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-methylsulfanylaniline;methane is sourced from PubChem (CID 158387841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).