(4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride

C9H13ClFNO2S — CID 91647705

IUPAC(4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride
SMILESCCS(=O)(=O)c1ccc(CN)cc1F.Cl
InChIInChI=1S/C9H12FNO2S.ClH/c1-2-14(12,13)9-4-3-7(6-11)5-8(9)10;/h3-5H,2,6,11H2,1H3;1H
InChIKeyIDFJTVZIVCLOSP-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.50
Rot. Bonds3

About (4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride

(4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride (PubChem CID 91647705) has the molecular formula C9H13ClFNO2S and a molecular weight of 253.73 g/mol. Its IUPAC name is (4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride.

Molecular Properties

Compound Name(4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride
PubChem CID91647705
Molecular FormulaC9H13ClFNO2S
Molecular Weight253.73 g/mol
Exact Mass253.03
IUPAC Name(4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride
SMILESCCS(=O)(=O)c1ccc(CN)cc1F.Cl
InChIInChI=1S/C9H12FNO2S.ClH/c1-2-14(12,13)9-4-3-7(6-11)5-8(9)10;/h3-5H,2,6,11H2,1H3;1H
InChIKeyIDFJTVZIVCLOSP-UHFFFAOYSA-N
XLogP1.50
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethylsulfonyl-3-fluorophenyl)methanol
CID 112594378
4-(aminomethyl)-2-fluoro-N,N-dipropylbenzenesulfonamide
CID 79186743
4-(aminomethyl)-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 114140395
4-(aminomethyl)-N-cyclopropyl-N-ethyl-2-fluorobenzenesulfonamide
CID 79186964
N-[4-(aminomethyl)-2-fluorophenyl]-N-methylethanesulfonamide
CID 165485847
4-ethyl-2-fluorobenzenesulfonamide
CID 134317094
[3-[(2,4-difluorophenyl)sulfonylmethyl]phenyl]methanamine
CID 64698419
4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 79190769
2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 84785221
4-(aminomethyl)-2-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 106061759
4-(aminomethyl)-N-cyclopropyl-2-fluorobenzenesulfonamide
CID 79190542
[4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine
CID 64696756

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride?
The IUPAC name of (4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride (CID 91647705) is (4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride.
What is the SMILES notation for (4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride?
The canonical SMILES for (4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride is CCS(=O)(=O)c1ccc(CN)cc1F.Cl.
What is the InChIKey of (4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride?
The InChIKey is IDFJTVZIVCLOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S.ClH/c1-2-14(12,13)9-4-3-7(6-11)5-8(9)10;/h3-5H,2,6,11H2,1H3;1H.
What are the key properties of (4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride?
(4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonyl-3-fluorophenyl)methanamine;hydrochloride is sourced from PubChem (CID 91647705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).