2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine

C17H19ClFNS — CID 106849054

IUPAC2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
SMILESCCSc1ccc(C(Cc2ccc(Cl)cc2F)NC)cc1
InChIInChI=1S/C17H19ClFNS/c1-3-21-15-8-5-12(6-9-15)17(20-2)10-13-4-7-14(18)11-16(13)19/h4-9,11,17,20H,3,10H2,1-2H3
InChIKeyRZFSXFMMXVCPHS-UHFFFAOYSA-N
MW323.86 g/mol
LogP5.09
Rot. Bonds6

About 2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine

2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine (PubChem CID 106849054) has the molecular formula C17H19ClFNS and a molecular weight of 323.86 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
PubChem CID106849054
Molecular FormulaC17H19ClFNS
Molecular Weight323.86 g/mol
Exact Mass323.09
IUPAC Name2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
SMILESCCSc1ccc(C(Cc2ccc(Cl)cc2F)NC)cc1
InChIInChI=1S/C17H19ClFNS/c1-3-21-15-8-5-12(6-9-15)17(20-2)10-13-4-7-14(18)11-16(13)19/h4-9,11,17,20H,3,10H2,1-2H3
InChIKeyRZFSXFMMXVCPHS-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.86
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-2-fluorophenyl)-1-(4-fluoro-3-methylphenyl)-N-methylethanamine
CID 114855348
2-(4-chloro-2-fluorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-N-methylethanamine
CID 107503685
2-(2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
CID 106849015
1-(3-bromo-5-chlorophenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine
CID 107946978
1-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
CID 106848824
2-(4-chloro-2-fluorophenyl)-1-(5-fluoro-3-pyridinyl)-N-methylethanamine
CID 105190509
2-(4-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)-N-methylethanamine
CID 114855171
2-(4-chloro-2-fluorophenyl)-N-ethyl-1-phenylethanamine
CID 114855283
1-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 63081771
1-chloro-4-ethylsulfanylbenzene
CID 5324154
2-(4-bromo-2-fluorophenyl)-1-(3,5-dichlorophenyl)-N-methylethanamine
CID 115844724
2-(2,4-dichlorophenyl)-1-(4-fluoro-3-methylphenyl)-N-methylethanamine
CID 63412888

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine (CID 106849054) is 2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine is CCSc1ccc(C(Cc2ccc(Cl)cc2F)NC)cc1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine?
The InChIKey is RZFSXFMMXVCPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNS/c1-3-21-15-8-5-12(6-9-15)17(20-2)10-13-4-7-14(18)11-16(13)19/h4-9,11,17,20H,3,10H2,1-2H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine?
2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine has a molecular weight of 323.86 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine is sourced from PubChem (CID 106849054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).