[4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine

C12H18FNO2S — CID 64764702

IUPAC[4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine
SMILESCC(C)CS(=O)(=O)Cc1cc(F)ccc1CN
InChIInChI=1S/C12H18FNO2S/c1-9(2)7-17(15,16)8-11-5-12(13)4-3-10(11)6-14/h3-5,9H,6-8,14H2,1-2H3
InChIKeyRWRWHOBNHBRPLM-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.86
Rot. Bonds5

About [4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine

[4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine (PubChem CID 64764702) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is [4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine
PubChem CID64764702
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name[4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine
SMILESCC(C)CS(=O)(=O)Cc1cc(F)ccc1CN
InChIInChI=1S/C12H18FNO2S/c1-9(2)7-17(15,16)8-11-5-12(13)4-3-10(11)6-14/h3-5,9H,6-8,14H2,1-2H3
InChIKeyRWRWHOBNHBRPLM-UHFFFAOYSA-N
XLogP1.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)-4-fluorophenyl]methanamine
CID 44784876
1-[(2,5-difluorophenyl)methylsulfonyl]propan-2-amine
CID 81189091
1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine
CID 81189216
1-[(2,5-difluorophenyl)methylsulfonyl]propan-2-ol
CID 167861817
[2-[(4-chlorophenyl)sulfonylmethyl]-4-fluorophenyl]methanamine
CID 64763606
[5-fluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697774
[4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine
CID 64764838
(5-fluoro-2-methylsulfonylphenyl)methanamine;hydrochloride
CID 66877132
[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluorophenyl]methanamine
CID 64697361
3-[2-(aminomethyl)-5-fluorophenyl]-2-methylpropanenitrile
CID 174514040
[5-fluoro-2-(methoxymethyl)phenyl]methanamine
CID 63289386
2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile
CID 114014876

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine?
The IUPAC name of [4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine (CID 64764702) is [4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine.
What is the SMILES notation for [4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine?
The canonical SMILES for [4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine is CC(C)CS(=O)(=O)Cc1cc(F)ccc1CN.
What is the InChIKey of [4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine?
The InChIKey is RWRWHOBNHBRPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-9(2)7-17(15,16)8-11-5-12(13)4-3-10(11)6-14/h3-5,9H,6-8,14H2,1-2H3.
What are the key properties of [4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine?
[4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine has a molecular weight of 259.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine is sourced from PubChem (CID 64764702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).