N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine

C16H14ClF2NS — CID 81159829

IUPACN-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESFc1ccc(Sc2ccc(CNC3CC3)cc2Cl)c(F)c1
InChIInChI=1S/C16H14ClF2NS/c17-13-7-10(9-20-12-3-4-12)1-5-15(13)21-16-6-2-11(18)8-14(16)19/h1-2,5-8,12,20H,3-4,9H2
InChIKeyDGZSVLMVTHIVNY-UHFFFAOYSA-N
MW325.81 g/mol
LogP5.02
Rot. Bonds5

About N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine

N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine (PubChem CID 81159829) has the molecular formula C16H14ClF2NS and a molecular weight of 325.81 g/mol. Its IUPAC name is N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
PubChem CID81159829
Molecular FormulaC16H14ClF2NS
Molecular Weight325.81 g/mol
Exact Mass325.05
IUPAC NameN-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESFc1ccc(Sc2ccc(CNC3CC3)cc2Cl)c(F)c1
InChIInChI=1S/C16H14ClF2NS/c17-13-7-10(9-20-12-3-4-12)1-5-15(13)21-16-6-2-11(18)8-14(16)19/h1-2,5-8,12,20H,3-4,9H2
InChIKeyDGZSVLMVTHIVNY-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.81
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
CID 63807461
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160799
N-[(3-chloro-4-pyridin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 81158961
N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160769
N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160780
N-[[3-(2,4-difluorophenyl)-4-fluorophenyl]methyl]cyclopropanamine
CID 61033260
N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine
CID 81160108
N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159406
N-[[4-[(2-chloro-4-fluorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62452280
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine
CID 63476637
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]cyclopropanamine
CID 81447955
N-[[3-chloro-4-(3-chloro-4-fluorophenoxy)phenyl]methyl]cyclopropanamine
CID 81151397

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine (CID 81159829) is N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine is Fc1ccc(Sc2ccc(CNC3CC3)cc2Cl)c(F)c1.
What is the InChIKey of N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
The InChIKey is DGZSVLMVTHIVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NS/c17-13-7-10(9-20-12-3-4-12)1-5-15(13)21-16-6-2-11(18)8-14(16)19/h1-2,5-8,12,20H,3-4,9H2.
What are the key properties of N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine?
N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine has a molecular weight of 325.81 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 81159829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).