2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine

C16H26FNO2S — CID 62514698

IUPAC2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine
SMILESCC(C)CNCC(CCS(C)(=O)=O)Cc1ccc(F)cc1
InChIInChI=1S/C16H26FNO2S/c1-13(2)11-18-12-15(8-9-21(3,19)20)10-14-4-6-16(17)7-5-14/h4-7,13,15,18H,8-12H2,1-3H3
InChIKeyCRFRTUWRCIZJOG-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.66
Rot. Bonds9

About 2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine

2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine (PubChem CID 62514698) has the molecular formula C16H26FNO2S and a molecular weight of 315.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine
PubChem CID62514698
Molecular FormulaC16H26FNO2S
Molecular Weight315.45 g/mol
Exact Mass315.17
IUPAC Name2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine
SMILESCC(C)CNCC(CCS(C)(=O)=O)Cc1ccc(F)cc1
InChIInChI=1S/C16H26FNO2S/c1-13(2)11-18-12-15(8-9-21(3,19)20)10-14-4-6-16(17)7-5-14/h4-7,13,15,18H,8-12H2,1-3H3
InChIKeyCRFRTUWRCIZJOG-UHFFFAOYSA-N
XLogP2.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-((bis(4-fluorophenyl)methyl)sulfinyl)ethyl)-3-phenylpropan-1-amine
CID 76321904
N-benzyl-2-(octylamino)ethanesulfonamide
CID 45479985
(R)-N-(2-((3-Fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053479
N-(2-(benzhydrylsulfinyl)ethyl)butan-1-amine
CID 76325539
3-(Phenethylamino)tetrahydrothiophene 1,1-dioxide
CID 415163
4-[Dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate
CID 10475079
N-octyl-2-(2-phenylethylamino)ethanesulfonamide
CID 45479968
(S)-N-(2((3-fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053478
N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide
CID 4142944
N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide
CID 4148316
3-[(2-fluorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide
CID 5177297
1-(2-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]methanesulfonamide
CID 17641858

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine (CID 62514698) is 2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine is CC(C)CNCC(CCS(C)(=O)=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is CRFRTUWRCIZJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO2S/c1-13(2)11-18-12-15(8-9-21(3,19)20)10-14-4-6-16(17)7-5-14/h4-7,13,15,18H,8-12H2,1-3H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine?
2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine has a molecular weight of 315.45 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 62514698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).