N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine

C12H15ClFNS — CID 103647790

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1c(F)cccc1Cl
InChIInChI=1S/C12H15ClFNS/c1-2-7-16-8-6-15-9-10-11(13)4-3-5-12(10)14/h2-5,15H,1,6-9H2
InChIKeyJIBNMTDOKQXBMX-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.49
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine

N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine (PubChem CID 103647790) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
PubChem CID103647790
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1c(F)cccc1Cl
InChIInChI=1S/C12H15ClFNS/c1-2-7-16-8-6-15-9-10-11(13)4-3-5-12(10)14/h2-5,15H,1,6-9H2
InChIKeyJIBNMTDOKQXBMX-UHFFFAOYSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615220
N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124984
N-[(2-chloro-6-fluorophenyl)methyl]-2,2-difluoroethanamine
CID 115405686
3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile
CID 28728531
N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215446
N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride
CID 15574751
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718315
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661
N-[(2-chloro-6-fluorophenyl)methyl]-2-pyridin-4-ylethanamine
CID 54944255
N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294849
N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615243
2-[(2-chloro-6-fluorophenyl)methylamino]ethyl carbamate
CID 83211387

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine (CID 103647790) is N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine is C=CCSCCNCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The InChIKey is JIBNMTDOKQXBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c1-2-7-16-8-6-15-9-10-11(13)4-3-5-12(10)14/h2-5,15H,1,6-9H2.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine has a molecular weight of 259.78 g/mol, XLogP of 3.49, 7 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]-2-prop-2-enylsulfanylethanamine is sourced from PubChem (CID 103647790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).