[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate

C15H16FNO3S — CID 4131650

IUPAC[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CNCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H16FNO3S/c1-21(18,19)20-15-8-4-13(5-9-15)11-17-10-12-2-6-14(16)7-3-12/h2-9,17H,10-11H2,1H3
InChIKeyPIMFGBGBMHZBFH-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.45
Rot. Bonds6

About [4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate

[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate (PubChem CID 4131650) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is [4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate
PubChem CID4131650
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CNCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H16FNO3S/c1-21(18,19)20-15-8-4-13(5-9-15)11-17-10-12-2-6-14(16)7-3-12/h2-9,17H,10-11H2,1H3
InChIKeyPIMFGBGBMHZBFH-UHFFFAOYSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-methoxypropylamino)methyl]phenyl] methanesulfonate
CID 3577672
N-[(4-fluorophenyl)methyl]-1-[4-(2-methylpropoxy)phenyl]methanamine
CID 39389632
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate
CID 91353118
[4-(2-sulfanylethyl)phenyl] methanesulfonate
CID 86650297
N-[(4-fluorophenyl)methyl]-1-[4-[(4-methylphenyl)methoxy]phenyl]methanamine;hydrochloride
CID 17054404
N-[(4-fluorophenyl)methyl]ethanamine
CID 4716481
[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
CID 3295436
[4-[[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 3573789
[4-[[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
CID 4009140
[4-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 4214395
N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine
CID 106723077
N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide
CID 49463594

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate (CID 4131650) is [4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(CNCc2ccc(F)cc2)cc1.
What is the InChIKey of [4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate?
The InChIKey is PIMFGBGBMHZBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-21(18,19)20-15-8-4-13(5-9-15)11-17-10-12-2-6-14(16)7-3-12/h2-9,17H,10-11H2,1H3.
What are the key properties of [4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate?
[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate has a molecular weight of 309.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4131650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).