1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine

C17H19ClFNS — CID 103288430

IUPAC1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine
SMILESCCC(N)C(SCc1ccccc1Cl)c1cccc(F)c1
InChIInChI=1S/C17H19ClFNS/c1-2-16(20)17(12-7-5-8-14(19)10-12)21-11-13-6-3-4-9-15(13)18/h3-10,16-17H,2,11,20H2,1H3
InChIKeyTVFSCNMZEHGUQM-UHFFFAOYSA-N
MW323.86 g/mol
LogP5.19
Rot. Bonds6

About 1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine

1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine (PubChem CID 103288430) has the molecular formula C17H19ClFNS and a molecular weight of 323.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine
PubChem CID103288430
Molecular FormulaC17H19ClFNS
Molecular Weight323.86 g/mol
Exact Mass323.09
IUPAC Name1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine
SMILESCCC(N)C(SCc1ccccc1Cl)c1cccc(F)c1
InChIInChI=1S/C17H19ClFNS/c1-2-16(20)17(12-7-5-8-14(19)10-12)21-11-13-6-3-4-9-15(13)18/h3-10,16-17H,2,11,20H2,1H3
InChIKeyTVFSCNMZEHGUQM-UHFFFAOYSA-N
XLogP5.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.86
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine
CID 55019445
1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine
CID 103288364
1-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
CID 63537086
(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-5-fluorophenyl]ethanamine
CID 103288661
1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-fluorophenyl)butan-2-amine
CID 62304287
1-cyclohexylsulfanyl-1-(3-fluorophenyl)butan-2-amine
CID 55019688
1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine
CID 103290913
1,1-bis(3-fluorophenyl)pentan-3-amine
CID 22708360
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
1-(2-chlorophenyl)-N-[1-(3-fluorophenyl)ethyl]propan-2-amine
CID 43677542
2-[(2-chlorophenyl)methylsulfanyl]-2-(3-methylphenyl)ethanamine
CID 103288338
1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
CID 63537088

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine (CID 103288430) is 1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine is CCC(N)C(SCc1ccccc1Cl)c1cccc(F)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine?
The InChIKey is TVFSCNMZEHGUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNS/c1-2-16(20)17(12-7-5-8-14(19)10-12)21-11-13-6-3-4-9-15(13)18/h3-10,16-17H,2,11,20H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine?
1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine has a molecular weight of 323.86 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfanyl]-1-(3-fluorophenyl)butan-2-amine is sourced from PubChem (CID 103288430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).