N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine

C16H14Cl2FNS — CID 106534221

IUPACN-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
SMILESFc1cc(CNC2CC2)cc(Sc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl2FNS/c17-15-4-3-13(8-16(15)18)21-14-6-10(5-11(19)7-14)9-20-12-1-2-12/h3-8,12,20H,1-2,9H2
InChIKeyNLUAHBYBSAGXLI-UHFFFAOYSA-N
MW342.27 g/mol
LogP5.54
Rot. Bonds5

About N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine

N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine (PubChem CID 106534221) has the molecular formula C16H14Cl2FNS and a molecular weight of 342.27 g/mol. Its IUPAC name is N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
PubChem CID106534221
Molecular FormulaC16H14Cl2FNS
Molecular Weight342.27 g/mol
Exact Mass341.02
IUPAC NameN-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
SMILESFc1cc(CNC2CC2)cc(Sc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl2FNS/c17-15-4-3-13(8-16(15)18)21-14-6-10(5-11(19)7-14)9-20-12-1-2-12/h3-8,12,20H,1-2,9H2
InChIKeyNLUAHBYBSAGXLI-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.27
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(5-chloro-2-pyridinyl)sulfanyl]-5-fluorophenyl]methyl]cyclopropanamine
CID 106534211
N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine
CID 106534223
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160799
N-[[3-fluoro-5-(3-methoxyphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 106533983
N-[[3-(3,4-dichlorophenoxy)-5-fluorophenyl]methyl]cyclopropanamine
CID 106533461
N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 114864936
N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine
CID 106533935
N-[(3,4-dichlorophenyl)sulfanylmethyl]cyclopropanamine
CID 117032940
N-[[4-(3-chlorophenyl)sulfanyl-3,5-difluorophenyl]methyl]cyclopropanamine
CID 63808973
4-N-[(3,4-dichlorophenyl)methyl]cyclohexane-1,4-diamine
CID 62313670
N-[[2-[(3,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]cyclopropanamine
CID 62757509
N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159829

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine (CID 106534221) is N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine is Fc1cc(CNC2CC2)cc(Sc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine?
The InChIKey is NLUAHBYBSAGXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FNS/c17-15-4-3-13(8-16(15)18)21-14-6-10(5-11(19)7-14)9-20-12-1-2-12/h3-8,12,20H,1-2,9H2.
What are the key properties of N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine?
N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine has a molecular weight of 342.27 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 106534221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).