1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine

C16H16F3NS — CID 82910565

IUPAC1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
SMILESCNC(CSc1ccc(F)cc1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H16F3NS/c1-20-13(8-11-2-7-15(18)16(19)9-11)10-21-14-5-3-12(17)4-6-14/h2-7,9,13,20H,8,10H2,1H3
InChIKeyCZYPRLYYNUBWLV-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.03
Rot. Bonds6

About 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine

1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine (PubChem CID 82910565) has the molecular formula C16H16F3NS and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
PubChem CID82910565
Molecular FormulaC16H16F3NS
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC Name1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
SMILESCNC(CSc1ccc(F)cc1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H16F3NS/c1-20-13(8-11-2-7-15(18)16(19)9-11)10-21-14-5-3-12(17)4-6-14/h2-7,9,13,20H,8,10H2,1H3
InChIKeyCZYPRLYYNUBWLV-UHFFFAOYSA-N
XLogP4.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)sulfanyl-3-(3,4-difluorophenyl)-N-methylpropan-2-amine
CID 82909676
1-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 107884855
1-(4-fluorophenyl)sulfanyl-3-(4-iodophenyl)-N-methylpropan-2-amine
CID 66072440
1-(4-chlorophenyl)sulfanyl-3-(3,5-difluorophenyl)-N-methylpropan-2-amine
CID 105406467
1-(3,4-difluorophenyl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 82923071
1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66070169
1-(3-fluoro-4-methoxyphenyl)-N-methyl-3-phenylsulfanylpropan-2-amine
CID 65142128
1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66073323
1-(4-fluorophenyl)-3-(2-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66051929
1-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)-N-methylpropan-2-amine
CID 107884509
1-(4-fluorophenyl)sulfanyl-3-methoxy-N-methylpropan-2-amine
CID 79574558
1-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 103039975

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine (CID 82910565) is 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine is CNC(CSc1ccc(F)cc1)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine?
The InChIKey is CZYPRLYYNUBWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NS/c1-20-13(8-11-2-7-15(18)16(19)9-11)10-21-14-5-3-12(17)4-6-14/h2-7,9,13,20H,8,10H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine?
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine has a molecular weight of 311.37 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-methylpropan-2-amine is sourced from PubChem (CID 82910565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).