N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine

C12H15ClFNS — CID 115732344

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFNS/c1-2-6-16-7-5-15-9-10-3-4-11(14)8-12(10)13/h2-4,8,15H,1,5-7,9H2
InChIKeyAHOQAYFPYGSEAY-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.49
Rot. Bonds7

About N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine

N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine (PubChem CID 115732344) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
PubChem CID115732344
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFNS/c1-2-6-16-7-5-15-9-10-3-4-11(14)8-12(10)13/h2-4,8,15H,1,5-7,9H2
InChIKeyAHOQAYFPYGSEAY-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-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine
CID 28563338
N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615220
N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647790
N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647860
N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081168
N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine
CID 106425605
2-[2-[(2-chloro-4-fluorophenyl)methylamino]ethoxy]ethanol
CID 60689345
3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
CID 106427385
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615198
N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615242
2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 103647809

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine (CID 115732344) is N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine is C=CCSCCNCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The InChIKey is AHOQAYFPYGSEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c1-2-6-16-7-5-15-9-10-3-4-11(14)8-12(10)13/h2-4,8,15H,1,5-7,9H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
N-[(2-chloro-4-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-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine is sourced from PubChem (CID 115732344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).