[2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine

C16H18FNO2S — CID 107120125

IUPAC[2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine
SMILESCc1ccccc1CS(=O)(=O)Cc1cccc(CN)c1F
InChIInChI=1S/C16H18FNO2S/c1-12-5-2-3-6-14(12)10-21(19,20)11-15-8-4-7-13(9-18)16(15)17/h2-8H,9-11,18H2,1H3
InChIKeyGKTYUAZBWYPMMZ-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.71
Rot. Bonds5

About [2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine

[2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine (PubChem CID 107120125) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is [2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine
PubChem CID107120125
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name[2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine
SMILESCc1ccccc1CS(=O)(=O)Cc1cccc(CN)c1F
InChIInChI=1S/C16H18FNO2S/c1-12-5-2-3-6-14(12)10-21(19,20)11-15-8-4-7-13(9-18)16(15)17/h2-8H,9-11,18H2,1H3
InChIKeyGKTYUAZBWYPMMZ-UHFFFAOYSA-N
XLogP2.71
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(2-chlorophenyl)methylsulfonylmethyl]-2-fluorophenyl]methanamine
CID 107120185
[2-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 107118915
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(2-methylphenyl)methanesulfonamide;hydrochloride
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[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]methanamine
CID 64698409
4-[(2-methylphenyl)methylsulfonylmethyl]benzenecarbothioamide
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3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid
CID 60710313
4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline
CID 62770354
1-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfonyl]ethanol
CID 47559298
1-ethyl-2-methylbenzene;sulfamide
CID 67800161
(2-methylphenyl)methanamine;molecular hydrogen;propane
CID 144873800
4-(aminomethyl)-2,3-difluoro-N-methyl-N-[(2-methylphenyl)methyl]aniline
CID 107932729

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine?
The IUPAC name of [2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine (CID 107120125) is [2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine.
What is the SMILES notation for [2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine?
The canonical SMILES for [2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine is Cc1ccccc1CS(=O)(=O)Cc1cccc(CN)c1F.
What is the InChIKey of [2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine?
The InChIKey is GKTYUAZBWYPMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-12-5-2-3-6-14(12)10-21(19,20)11-15-8-4-7-13(9-18)16(15)17/h2-8H,9-11,18H2,1H3.
What are the key properties of [2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine?
[2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine has a molecular weight of 307.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine is sourced from PubChem (CID 107120125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).