2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline

C15H16FNOS — CID 97249625

IUPAC2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline
SMILESCc1ccc(F)c(NCc2ccc([S@@](C)=O)cc2)c1
InChIInChI=1S/C15H16FNOS/c1-11-3-8-14(16)15(9-11)17-10-12-4-6-13(7-5-12)19(2)18/h3-9,17H,10H2,1-2H3/t19-/m1/s1
InChIKeySHYMKKPAFNWAHQ-LJQANCHMSA-N
MW277.36 g/mol
LogP3.48
Rot. Bonds4

About 2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline

2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline (PubChem CID 97249625) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline
PubChem CID97249625
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline
SMILESCc1ccc(F)c(NCc2ccc([S@@](C)=O)cc2)c1
InChIInChI=1S/C15H16FNOS/c1-11-3-8-14(16)15(9-11)17-10-12-4-6-13(7-5-12)19(2)18/h3-9,17H,10H2,1-2H3/t19-/m1/s1
InChIKeySHYMKKPAFNWAHQ-LJQANCHMSA-N
XLogP3.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-N-[(4-methoxyphenyl)methyl]-5-methylaniline
CID 28968417
4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol
CID 28968371
N-[[4-(diethylamino)phenyl]methyl]-2-fluoro-5-methylaniline
CID 28968123
N-[(3-bromo-4-methylphenyl)methyl]-2-fluoro-5-methylaniline
CID 105401099
2-fluoro-N-[(3-fluorophenyl)methyl]-5-methylaniline
CID 28879450
2-fluoro-5-methyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760447
2-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053781
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylaniline
CID 43235538
2-[2-(dimethylamino)ethoxy]-4-methyl-N-[(4-methylsulfinylphenyl)methyl]aniline
CID 71913381
2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline
CID 84595167
N-[(4-chlorophenyl)methyl]-2-fluoro-4-methylaniline
CID 28879315
N-[(2-ethylphenyl)methyl]-2-fluoro-5-methylaniline
CID 63422344

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline?
The IUPAC name of 2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline (CID 97249625) is 2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline.
What is the SMILES notation for 2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline?
The canonical SMILES for 2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline is Cc1ccc(F)c(NCc2ccc([S@@](C)=O)cc2)c1.
What is the InChIKey of 2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline?
The InChIKey is SHYMKKPAFNWAHQ-LJQANCHMSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-11-3-8-14(16)15(9-11)17-10-12-4-6-13(7-5-12)19(2)18/h3-9,17H,10H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline?
2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline has a molecular weight of 277.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline is sourced from PubChem (CID 97249625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).