N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline

C15H16FNOS — CID 104791450

IUPACN-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline
SMILESCOc1cccc(CNc2ccc(SC)cc2)c1F
InChIInChI=1S/C15H16FNOS/c1-18-14-5-3-4-11(15(14)16)10-17-12-6-8-13(19-2)9-7-12/h3-9,17H,10H2,1-2H3
InChIKeyAFTMBDBLBRLSOB-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.17
Rot. Bonds5

About N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline

N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline (PubChem CID 104791450) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline
PubChem CID104791450
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC NameN-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline
SMILESCOc1cccc(CNc2ccc(SC)cc2)c1F
InChIInChI=1S/C15H16FNOS/c1-18-14-5-3-4-11(15(14)16)10-17-12-6-8-13(19-2)9-7-12/h3-9,17H,10H2,1-2H3
InChIKeyAFTMBDBLBRLSOB-UHFFFAOYSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104794881
N-[(2,3-difluorophenyl)methyl]-4-methylsulfanylaniline
CID 43425578
3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791484
3,5-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791512
4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide
CID 104791467
4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylaniline
CID 104791781
4-chloro-3-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791660
2,6-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791540
N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 89169985
4-chloro-2-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791665
2-[[4-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
CID 43673138
2,6-dichloro-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104792036

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline (CID 104791450) is N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline is COc1cccc(CNc2ccc(SC)cc2)c1F.
What is the InChIKey of N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline?
The InChIKey is AFTMBDBLBRLSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-18-14-5-3-4-11(15(14)16)10-17-12-6-8-13(19-2)9-7-12/h3-9,17H,10H2,1-2H3.
What are the key properties of N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline?
N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline has a molecular weight of 277.36 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 104791450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).