[4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine

C12H18FNO2S — CID 64696756

IUPAC[4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CN)cc1F
InChIInChI=1S/C12H18FNO2S/c1-12(2,3)17(15,16)8-10-5-4-9(7-14)6-11(10)13/h4-6H,7-8,14H2,1-3H3
InChIKeyVSYZBDHNQSTMDB-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.00
Rot. Bonds3

About [4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine

[4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine (PubChem CID 64696756) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is [4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine
PubChem CID64696756
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name[4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CN)cc1F
InChIInChI=1S/C12H18FNO2S/c1-12(2,3)17(15,16)8-10-5-4-9(7-14)6-11(10)13/h4-6H,7-8,14H2,1-3H3
InChIKeyVSYZBDHNQSTMDB-UHFFFAOYSA-N
XLogP2.00
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-fluoro-4-(methylsulfonylmethyl)phenyl]methanamine
CID 64696823
[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64645567
[4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine
CID 64696775
[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]methanamine
CID 170915483
[2-(tert-butylsulfonylmethyl)phenyl]methanamine
CID 64697384
(4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride
CID 91647705
4-(aminomethyl)-N-(tert-butylsulfamoyl)-2-fluoroaniline
CID 114804109
[3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine
CID 63659581
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-1-methylsulfonylmethanesulfonamide
CID 82840107
(4-tert-butyl-3-(18F)fluorophenyl)methanamine
CID 59678658
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 63359491
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylbenzenesulfonamide
CID 63359101

Frequently Asked Questions

What is the IUPAC name of [4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine?
The IUPAC name of [4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine (CID 64696756) is [4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine.
What is the SMILES notation for [4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine?
The canonical SMILES for [4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine is CC(C)(C)S(=O)(=O)Cc1ccc(CN)cc1F.
What is the InChIKey of [4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine?
The InChIKey is VSYZBDHNQSTMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-12(2,3)17(15,16)8-10-5-4-9(7-14)6-11(10)13/h4-6H,7-8,14H2,1-3H3.
What are the key properties of [4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine?
[4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine has a molecular weight of 259.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine is sourced from PubChem (CID 64696756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).