3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one

C14H16F3NOS — CID 175131887

IUPAC3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)CC(N)C1CC1
InChIInChI=1S/C14H16F3NOS/c1-20-13-6-9(14(15,16)17)4-5-10(13)12(19)7-11(18)8-2-3-8/h4-6,8,11H,2-3,7,18H2,1H3
InChIKeyFKAHCQSOYOOKEX-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.74
Rot. Bonds5

About 3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one

3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 175131887) has the molecular formula C14H16F3NOS and a molecular weight of 303.35 g/mol. Its IUPAC name is 3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID175131887
Molecular FormulaC14H16F3NOS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)CC(N)C1CC1
InChIInChI=1S/C14H16F3NOS/c1-20-13-6-9(14(15,16)17)4-5-10(13)12(19)7-11(18)8-2-3-8/h4-6,8,11H,2-3,7,18H2,1H3
InChIKeyFKAHCQSOYOOKEX-UHFFFAOYSA-N
XLogP3.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one (CID 175131887) is 3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one is CSc1cc(C(F)(F)F)ccc1C(=O)CC(N)C1CC1.
What is the InChIKey of 3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is FKAHCQSOYOOKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NOS/c1-20-13-6-9(14(15,16)17)4-5-10(13)12(19)7-11(18)8-2-3-8/h4-6,8,11H,2-3,7,18H2,1H3.
What are the key properties of 3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one?
3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 303.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-cyclopropyl-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 175131887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).