N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine

C17H19ClFNS — CID 43286274

IUPACN-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1c(F)cccc1Sc1ccccc1Cl
InChIInChI=1S/C17H19ClFNS/c1-3-11-20-12(2)17-14(19)8-6-10-16(17)21-15-9-5-4-7-13(15)18/h4-10,12,20H,3,11H2,1-2H3
InChIKeyTYMUQKSWAAKFRK-UHFFFAOYSA-N
MW323.86 g/mol
LogP5.69
Rot. Bonds6

About N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine

N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine (PubChem CID 43286274) has the molecular formula C17H19ClFNS and a molecular weight of 323.86 g/mol. Its IUPAC name is N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine
PubChem CID43286274
Molecular FormulaC17H19ClFNS
Molecular Weight323.86 g/mol
Exact Mass323.09
IUPAC NameN-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1c(F)cccc1Sc1ccccc1Cl
InChIInChI=1S/C17H19ClFNS/c1-3-11-20-12(2)17-14(19)8-6-10-16(17)21-15-9-5-4-7-13(15)18/h4-10,12,20H,3,11H2,1-2H3
InChIKeyTYMUQKSWAAKFRK-UHFFFAOYSA-N
XLogP5.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.86
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 24691254
1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]-N-ethylethanamine
CID 43286542
N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 82955742
1-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 105017578
1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine
CID 104995893
3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 114275307
1-(2,6-dichlorophenyl)-2-methyl-N-propylpropan-1-amine
CID 114978392
N-[1-(2-fluoro-6-propoxyphenyl)ethyl]propan-1-amine
CID 43286026
N-[(3-chloro-2-pyridinyl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 103444844
N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine
CID 66140977
1-(2-chloro-6-fluorophenyl)-3-methyl-N-propylhexan-1-amine
CID 115845692
1-[2-(2-bromophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine
CID 43286543

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine (CID 43286274) is N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine is CCCNC(C)c1c(F)cccc1Sc1ccccc1Cl.
What is the InChIKey of N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine?
The InChIKey is TYMUQKSWAAKFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNS/c1-3-11-20-12(2)17-14(19)8-6-10-16(17)21-15-9-5-4-7-13(15)18/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine?
N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine has a molecular weight of 323.86 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine is sourced from PubChem (CID 43286274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).