[1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine

C14H18F3NS — CID 90212416

IUPAC[1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine
SMILESCc1cc(CCC2(CN)CC2)cc(SC(F)(F)F)c1
InChIInChI=1S/C14H18F3NS/c1-10-6-11(2-3-13(9-18)4-5-13)8-12(7-10)19-14(15,16)17/h6-8H,2-5,9,18H2,1H3
InChIKeyXETWSIRMYPVRBC-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.28
Rot. Bonds5

About [1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine

[1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine (PubChem CID 90212416) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is [1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine.

Molecular Properties

Compound Name[1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine
PubChem CID90212416
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name[1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine
SMILESCc1cc(CCC2(CN)CC2)cc(SC(F)(F)F)c1
InChIInChI=1S/C14H18F3NS/c1-10-6-11(2-3-13(9-18)4-5-13)8-12(7-10)19-14(15,16)17/h6-8H,2-5,9,18H2,1H3
InChIKeyXETWSIRMYPVRBC-UHFFFAOYSA-N
XLogP4.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine?
The IUPAC name of [1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine (CID 90212416) is [1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine.
What is the SMILES notation for [1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine?
The canonical SMILES for [1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine is Cc1cc(CCC2(CN)CC2)cc(SC(F)(F)F)c1.
What is the InChIKey of [1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine?
The InChIKey is XETWSIRMYPVRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS/c1-10-6-11(2-3-13(9-18)4-5-13)8-12(7-10)19-14(15,16)17/h6-8H,2-5,9,18H2,1H3.
What are the key properties of [1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine?
[1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine has a molecular weight of 289.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]ethyl]cyclopropyl]methanamine is sourced from PubChem (CID 90212416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).