N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine

C12H16Cl2FNOS — CID 113261722

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
SMILESCC(NCCCS(C)=O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H16Cl2FNOS/c1-8(16-6-3-7-18(2)17)11-9(13)4-5-10(15)12(11)14/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyXXKFRNTXWCXIGC-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.55
Rot. Bonds6

About N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine (PubChem CID 113261722) has the molecular formula C12H16Cl2FNOS and a molecular weight of 312.24 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
PubChem CID113261722
Molecular FormulaC12H16Cl2FNOS
Molecular Weight312.24 g/mol
Exact Mass311.03
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
SMILESCC(NCCCS(C)=O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H16Cl2FNOS/c1-8(16-6-3-7-18(2)17)11-9(13)4-5-10(15)12(11)14/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyXXKFRNTXWCXIGC-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894601
N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 115720989
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine
CID 113424478
ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate
CID 64578328
N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 115720905
1-(2,6-dichloro-3-fluorophenyl)-N-[2-(2-methylphenyl)ethyl]ethanamine
CID 79756688
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetic acid
CID 43545181
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548563
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567768
1-(2,6-dichloro-3-fluorophenyl)-N-(2-morpholin-4-ylethyl)ethanamine
CID 43545084
3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N,N-diethylpropanamide
CID 60925290
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N-methylacetamide
CID 43545191

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine (CID 113261722) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine is CC(NCCCS(C)=O)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is XXKFRNTXWCXIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FNOS/c1-8(16-6-3-7-18(2)17)11-9(13)4-5-10(15)12(11)14/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 312.24 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 113261722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).