3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline

C16H18FNS — CID 63517278

IUPAC3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
SMILESCc1cccc(CSCCNc2cccc(F)c2)c1
InChIInChI=1S/C16H18FNS/c1-13-4-2-5-14(10-13)12-19-9-8-18-16-7-3-6-15(17)11-16/h2-7,10-11,18H,8-9,12H2,1H3
InChIKeyZVOOWZLZMODKBK-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.48
Rot. Bonds6

About 3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline

3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline (PubChem CID 63517278) has the molecular formula C16H18FNS and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
PubChem CID63517278
Molecular FormulaC16H18FNS
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
SMILESCc1cccc(CSCCNc2cccc(F)c2)c1
InChIInChI=1S/C16H18FNS/c1-13-4-2-5-14(10-13)12-19-9-8-18-16-7-3-6-15(17)11-16/h2-7,10-11,18H,8-9,12H2,1H3
InChIKeyZVOOWZLZMODKBK-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63516800
4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 100690360
3-(3-fluoroanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 109019541
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]cyclopentanamine
CID 55112789
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine
CID 55112787
2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine
CID 62766081
1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
CID 100597037
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748357
N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylaniline
CID 63856350
2-[(3-fluorophenyl)methylsulfanyl]ethanol
CID 12779321
4-fluoro-N-[2-(3-methylphenyl)ethyl]aniline
CID 22960583
N-[2-(4-fluorophenyl)ethyl]-3-methylaniline
CID 57041855

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline?
The IUPAC name of 3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline (CID 63517278) is 3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline.
What is the SMILES notation for 3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline?
The canonical SMILES for 3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline is Cc1cccc(CSCCNc2cccc(F)c2)c1.
What is the InChIKey of 3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline?
The InChIKey is ZVOOWZLZMODKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNS/c1-13-4-2-5-14(10-13)12-19-9-8-18-16-7-3-6-15(17)11-16/h2-7,10-11,18H,8-9,12H2,1H3.
What are the key properties of 3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline?
3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline has a molecular weight of 275.39 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline is sourced from PubChem (CID 63517278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).