N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine

C12H17ClFNOS — CID 115688164

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFNOS/c1-9(6-7-17(2)16)15-8-10-11(13)4-3-5-12(10)14/h3-5,9,15H,6-8H2,1-2H3
InChIKeyNWXIETGNCOMBNS-UHFFFAOYSA-N
MW277.79 g/mol
LogP2.73
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine

N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine (PubChem CID 115688164) has the molecular formula C12H17ClFNOS and a molecular weight of 277.79 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
PubChem CID115688164
Molecular FormulaC12H17ClFNOS
Molecular Weight277.79 g/mol
Exact Mass277.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFNOS/c1-9(6-7-17(2)16)15-8-10-11(13)4-3-5-12(10)14/h3-5,9,15H,6-8H2,1-2H3
InChIKeyNWXIETGNCOMBNS-UHFFFAOYSA-N
XLogP2.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2-chloro-6-fluorophenyl)methyl]butan-2-amine
CID 914011
2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol
CID 130205125
(2S)-2-[(2-chloro-6-fluorophenyl)methylamino]propan-1-ol
CID 93082589
N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 106263758
N-[(2-chloro-6-fluorophenyl)methyl]-1-thiophen-2-ylpropan-2-amine
CID 43432724
4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine
CID 114934206
N-[(2-chloro-6-fluorophenyl)methyl]heptan-4-amine
CID 146174762
5-(2-chloro-6-fluorophenyl)-N-ethylpentan-2-amine
CID 64504471
N-[(2-chloro-6-fluorophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 43749140
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28517521
N-[(2,6-difluorophenyl)methyl]pentan-2-amine
CID 43177727
N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115768175

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine (CID 115688164) is N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine is CC(CCS(C)=O)NCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine?
The InChIKey is NWXIETGNCOMBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNOS/c1-9(6-7-17(2)16)15-8-10-11(13)4-3-5-12(10)14/h3-5,9,15H,6-8H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine has a molecular weight of 277.79 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine is sourced from PubChem (CID 115688164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).