N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine

C16H26FNO2S — CID 62515421

IUPACN-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine
SMILESCC(C)(C)NCC(CCS(C)(=O)=O)Cc1cccc(F)c1
InChIInChI=1S/C16H26FNO2S/c1-16(2,3)18-12-14(8-9-21(4,19)20)10-13-6-5-7-15(17)11-13/h5-7,11,14,18H,8-10,12H2,1-4H3
InChIKeyJQJSVYZOJMWBNN-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.81
Rot. Bonds7

About N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine

N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine (PubChem CID 62515421) has the molecular formula C16H26FNO2S and a molecular weight of 315.45 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine
PubChem CID62515421
Molecular FormulaC16H26FNO2S
Molecular Weight315.45 g/mol
Exact Mass315.17
IUPAC NameN-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine
SMILESCC(C)(C)NCC(CCS(C)(=O)=O)Cc1cccc(F)c1
InChIInChI=1S/C16H26FNO2S/c1-16(2,3)18-12-14(8-9-21(4,19)20)10-13-6-5-7-15(17)11-13/h5-7,11,14,18H,8-10,12H2,1-4H3
InChIKeyJQJSVYZOJMWBNN-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.81
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
1-(3-methylphenyl)-N-(3-methylsulfonylpropyl)cyclopentan-1-amine
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(R)-N-(2-((3-Fluorobenzyl)sulfonyl)ethyl)butan-2-amine
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N-(2-(benzhydrylsulfinyl)ethyl)butan-1-amine
CID 76325539
3-(Phenethylamino)tetrahydrothiophene 1,1-dioxide
CID 415163
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CID 45479968
(S)-N-(2((3-fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053478
1-(2-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]methanesulfonamide
CID 17641858
N-butyl-2-(2-phenylethylamino)ethanesulfonamide
CID 44602032
N-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfonylpropyl)cyclopropanamine
CID 72014628
1-(3-fluorophenyl)-N-(3-methylsulfonylpropyl)cyclopropan-1-amine
CID 75443076
2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine
CID 84596613

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine?
The IUPAC name of N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine (CID 62515421) is N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine?
The canonical SMILES for N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine is CC(C)(C)NCC(CCS(C)(=O)=O)Cc1cccc(F)c1.
What is the InChIKey of N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine?
The InChIKey is JQJSVYZOJMWBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO2S/c1-16(2,3)18-12-14(8-9-21(4,19)20)10-13-6-5-7-15(17)11-13/h5-7,11,14,18H,8-10,12H2,1-4H3.
What are the key properties of N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine?
N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine has a molecular weight of 315.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 62515421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).