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

C16H18FNS — CID 63515979

IUPAC4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline
SMILESCc1ccccc1CSCCNc1ccc(F)cc1
InChIInChI=1S/C16H18FNS/c1-13-4-2-3-5-14(13)12-19-11-10-18-16-8-6-15(17)7-9-16/h2-9,18H,10-12H2,1H3
InChIKeyVPCZYKPRSDMFMO-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.48
Rot. Bonds6

About 4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline

4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline (PubChem CID 63515979) has the molecular formula C16H18FNS and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline
PubChem CID63515979
Molecular FormulaC16H18FNS
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline
SMILESCc1ccccc1CSCCNc1ccc(F)cc1
InChIInChI=1S/C16H18FNS/c1-13-4-2-3-5-14(13)12-19-11-10-18-16-8-6-15(17)7-9-16/h2-9,18H,10-12H2,1H3
InChIKeyVPCZYKPRSDMFMO-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-fluoro-N-[2-(2-methylphenyl)sulfanylethyl]aniline
CID 62577601
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 8991446
N-(cyclopropylmethyl)-2-[(2-methylphenyl)methylsulfanyl]ethanamine
CID 62770210
3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine
CID 62770362
1-N,4-N-bis[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 102345817
N-[(4-fluorophenyl)methylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 758345
2-[(2-methylphenyl)methylsulfanyl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62771250
1-(but-3-ynylsulfanylmethyl)-2-methylbenzene
CID 63654866
4-fluoro-N-[4-(2-methylphenoxy)butyl]aniline
CID 82095998
4-fluoro-N-[4-[(2-methylphenyl)methylamino]phenyl]benzamide
CID 112982011
N'-(2,3-dimethylphenyl)-N-(4-fluorophenyl)ethane-1,2-diamine
CID 54805514
4-N-[2-(2-methylphenyl)ethyl]benzene-1,4-diamine
CID 79763749

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline?
The IUPAC name of 4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline (CID 63515979) is 4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline.
What is the SMILES notation for 4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline?
The canonical SMILES for 4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline is Cc1ccccc1CSCCNc1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline?
The InChIKey is VPCZYKPRSDMFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNS/c1-13-4-2-3-5-14(13)12-19-11-10-18-16-8-6-15(17)7-9-16/h2-9,18H,10-12H2,1H3.
What are the key properties of 4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline?
4-fluoro-N-[2-[(2-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 4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline is sourced from PubChem (CID 63515979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).