1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine

C15H23ClFNS — CID 103040087

IUPAC1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine
SMILESCCNC(CSCC(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H23ClFNS/c1-4-18-13(10-19-9-11(2)3)7-12-5-6-15(17)14(16)8-12/h5-6,8,11,13,18H,4,7,9-10H2,1-3H3
InChIKeySYKFGSUCZJMVNV-UHFFFAOYSA-N
MW303.87 g/mol
LogP4.39
Rot. Bonds8

About 1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine

1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine (PubChem CID 103040087) has the molecular formula C15H23ClFNS and a molecular weight of 303.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine
PubChem CID103040087
Molecular FormulaC15H23ClFNS
Molecular Weight303.87 g/mol
Exact Mass303.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine
SMILESCCNC(CSCC(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H23ClFNS/c1-4-18-13(10-19-9-11(2)3)7-12-5-6-15(17)14(16)8-12/h5-6,8,11,13,18H,4,7,9-10H2,1-3H3
InChIKeySYKFGSUCZJMVNV-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.87
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-fluorophenyl)-N-ethyl-3-ethylsulfanylpropan-2-amine
CID 114012714
N-ethyl-1-(3-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135077
1-(4-chloro-3-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 107884664
1-(2,5-difluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135476
1-(4-chloro-3-fluorophenyl)-N-ethyl-4-methylpentan-2-amine
CID 114012691
1-(3-chloro-4-fluorophenyl)-N-ethylnonan-2-amine
CID 103043062
1-(2-chloro-3-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 112653767
1-(2,6-dichlorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65134967
1-(3,4-difluorophenyl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 82923071
1-(4-tert-butylphenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135023
1-(4-chloro-3-fluorophenyl)-N-ethylbutan-2-amine
CID 107884533
1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylphenyl)propan-2-amine
CID 103039913

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine (CID 103040087) is 1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine is CCNC(CSCC(C)C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine?
The InChIKey is SYKFGSUCZJMVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFNS/c1-4-18-13(10-19-9-11(2)3)7-12-5-6-15(17)14(16)8-12/h5-6,8,11,13,18H,4,7,9-10H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine?
1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine has a molecular weight of 303.87 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine is sourced from PubChem (CID 103040087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).