4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline

C12H18FNOS — CID 63856173

IUPAC4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline
SMILESCOCCCSCCNc1ccc(F)cc1
InChIInChI=1S/C12H18FNOS/c1-15-8-2-9-16-10-7-14-12-5-3-11(13)4-6-12/h3-6,14H,2,7-10H2,1H3
InChIKeyFMGJWGPPEUQCAF-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.01
Rot. Bonds8

About 4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline

4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline (PubChem CID 63856173) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline
PubChem CID63856173
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline
SMILESCOCCCSCCNc1ccc(F)cc1
InChIInChI=1S/C12H18FNOS/c1-15-8-2-9-16-10-7-14-12-5-3-11(13)4-6-12/h3-6,14H,2,7-10H2,1H3
InChIKeyFMGJWGPPEUQCAF-UHFFFAOYSA-N
XLogP3.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.01
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

N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline
CID 63856350
4-fluoro-N-[2-(4-fluorophenyl)sulfanylethyl]aniline
CID 55024188
4-fluoro-N-(methoxymethyl)aniline
CID 14532460
4-methoxy-N-(3-methoxypropyl)aniline
CID 60925973
4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63515979
N-(4-fluorophenyl)-N'-(2-methoxyethyl)-N'-(1-methoxypropan-2-yl)ethane-1,2-diamine
CID 62558387
N-(4-methoxybutyl)aniline
CID 13042774
N-(2-butoxyethyl)-4-fluoroaniline
CID 61482924
4-(6-methoxyhexylamino)phenol
CID 162494970
N-(3-methoxypropyl)-4-(propan-2-ylsulfanylmethyl)aniline
CID 83961138
1-fluoro-2-[12-(3-methoxypropylsulfanyl)dodecyl]benzene
CID 162744449
N-(4,4-dimethylpentyl)-4-fluoroaniline
CID 69410381

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline?
The IUPAC name of 4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline (CID 63856173) is 4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline.
What is the SMILES notation for 4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline?
The canonical SMILES for 4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline is COCCCSCCNc1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline?
The InChIKey is FMGJWGPPEUQCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-15-8-2-9-16-10-7-14-12-5-3-11(13)4-6-12/h3-6,14H,2,7-10H2,1H3.
What are the key properties of 4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline?
4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline has a molecular weight of 243.35 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]aniline is sourced from PubChem (CID 63856173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).