2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline

C12H18FNOS — CID 103088164

IUPAC2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline
SMILESCOc1ccc(F)c(NCCCCSC)c1
InChIInChI=1S/C12H18FNOS/c1-15-10-5-6-11(13)12(9-10)14-7-3-4-8-16-2/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyITDTTZCODZTMMH-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.39
Rot. Bonds7

About 2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline

2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline (PubChem CID 103088164) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline
PubChem CID103088164
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline
SMILESCOc1ccc(F)c(NCCCCSC)c1
InChIInChI=1S/C12H18FNOS/c1-15-10-5-6-11(13)12(9-10)14-7-3-4-8-16-2/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyITDTTZCODZTMMH-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-(4-methylsulfanylbutyl)aniline
CID 103087220
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate
CID 43684393
2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103585178
tert-butyl N-[4-methoxy-2-(4-methylsulfanylbutylamino)phenyl]carbamate
CID 107239738
2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28616589
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
tert-butyl 3-(2-fluoro-5-methoxyanilino)propanoate
CID 103257490
(2-fluoro-5-methoxyphenyl)hydrazine
CID 34175304
5-chloro-2-fluoro-N-(4-methoxybutyl)aniline
CID 115735656
N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline
CID 103087329
3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile
CID 103088382

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline?
The IUPAC name of 2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline (CID 103088164) is 2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline.
What is the SMILES notation for 2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline?
The canonical SMILES for 2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline is COc1ccc(F)c(NCCCCSC)c1.
What is the InChIKey of 2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline?
The InChIKey is ITDTTZCODZTMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-15-10-5-6-11(13)12(9-10)14-7-3-4-8-16-2/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of 2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline?
2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline has a molecular weight of 243.35 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline is sourced from PubChem (CID 103088164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).