1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine

C17H19F2NS — CID 63819924

IUPAC1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
SMILESCc1ccccc1CSc1c(F)cc(CC(C)N)cc1F
InChIInChI=1S/C17H19F2NS/c1-11-5-3-4-6-14(11)10-21-17-15(18)8-13(7-12(2)20)9-16(17)19/h3-6,8-9,12H,7,10,20H2,1-2H3
InChIKeyITPCKNZUZRYUJA-UHFFFAOYSA-N
MW307.41 g/mol
LogP4.46
Rot. Bonds5

About 1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine

1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine (PubChem CID 63819924) has the molecular formula C17H19F2NS and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
PubChem CID63819924
Molecular FormulaC17H19F2NS
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
SMILESCc1ccccc1CSc1c(F)cc(CC(C)N)cc1F
InChIInChI=1S/C17H19F2NS/c1-11-5-3-4-6-14(11)10-21-17-15(18)8-13(7-12(2)20)9-16(17)19/h3-6,8-9,12H,7,10,20H2,1-2H3
InChIKeyITPCKNZUZRYUJA-UHFFFAOYSA-N
XLogP4.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 63819591
1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
CID 63820088
(1R)-1-[2-fluoro-6-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 55184818
3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde
CID 63803067
3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 81287052
1-[3-fluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 63809369
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde
CID 114070218
2-fluoro-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 79141636
1-[3-fluoro-4-(fluoromethyl)-5-methylphenyl]propan-2-amine
CID 117288723
1-[4-(2-ethylphenoxy)-3,5-difluorophenyl]propan-2-amine
CID 63802310
(2R)-1-(3-fluoro-2-methylphenyl)propan-2-amine
CID 130795022

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine?
The IUPAC name of 1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine (CID 63819924) is 1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine.
What is the SMILES notation for 1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine?
The canonical SMILES for 1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine is Cc1ccccc1CSc1c(F)cc(CC(C)N)cc1F.
What is the InChIKey of 1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine?
The InChIKey is ITPCKNZUZRYUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NS/c1-11-5-3-4-6-14(11)10-21-17-15(18)8-13(7-12(2)20)9-16(17)19/h3-6,8-9,12H,7,10,20H2,1-2H3.
What are the key properties of 1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine?
1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine has a molecular weight of 307.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine is sourced from PubChem (CID 63819924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).