(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride

C14H14ClF2NO2S — CID 54595814

IUPAC(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride
SMILESCS(=O)(=O)c1cccc(C(N)c2ccc(F)c(F)c2)c1.Cl
InChIInChI=1S/C14H13F2NO2S.ClH/c1-20(18,19)11-4-2-3-9(7-11)14(17)10-5-6-12(15)13(16)8-10;/h2-8,14H,17H2,1H3;1H
InChIKeyQZOFOWDLPKMYLH-UHFFFAOYSA-N
MW333.79 g/mol
LogP2.84
Rot. Bonds3

About (3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride

(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride (PubChem CID 54595814) has the molecular formula C14H14ClF2NO2S and a molecular weight of 333.79 g/mol. Its IUPAC name is (3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride.

Molecular Properties

Compound Name(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride
PubChem CID54595814
Molecular FormulaC14H14ClF2NO2S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride
SMILESCS(=O)(=O)c1cccc(C(N)c2ccc(F)c(F)c2)c1.Cl
InChIInChI=1S/C14H13F2NO2S.ClH/c1-20(18,19)11-4-2-3-9(7-11)14(17)10-5-6-12(15)13(16)8-10;/h2-8,14H,17H2,1H3;1H
InChIKeyQZOFOWDLPKMYLH-UHFFFAOYSA-N
XLogP2.84
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride?
The IUPAC name of (3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride (CID 54595814) is (3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride.
What is the SMILES notation for (3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride?
The canonical SMILES for (3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride is CS(=O)(=O)c1cccc(C(N)c2ccc(F)c(F)c2)c1.Cl.
What is the InChIKey of (3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride?
The InChIKey is QZOFOWDLPKMYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S.ClH/c1-20(18,19)11-4-2-3-9(7-11)14(17)10-5-6-12(15)13(16)8-10;/h2-8,14H,17H2,1H3;1H.
What are the key properties of (3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride?
(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride has a molecular weight of 333.79 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-(3-methylsulfonylphenyl)methanamine;hydrochloride is sourced from PubChem (CID 54595814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).