CID 134788977

C14H17F3N2O2S — CID 134788977

IUPAC—
SMILESC[S+](=O)([O-])N1C2CCC1CN(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C14H17F3N2O2S/c1-22(20,21)19-12-6-7-13(19)9-18(8-12)11-4-2-10(3-5-11)14(15,16)17/h2-5,12-13H,6-9H2,1H3
InChIKeyKIKONVJVRWFJMQ-UHFFFAOYSA-N
MW334.36 g/mol
LogP2.53
Rot. Bonds2

About CID 134788977

CID 134788977 (PubChem CID 134788977) has the molecular formula C14H17F3N2O2S and a molecular weight of 334.36 g/mol.

Molecular Properties

Compound NameCID 134788977
PubChem CID134788977
Molecular FormulaC14H17F3N2O2S
Molecular Weight334.36 g/mol
Exact Mass334.10
IUPAC Name—
SMILESC[S+](=O)([O-])N1C2CCC1CN(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C14H17F3N2O2S/c1-22(20,21)19-12-6-7-13(19)9-18(8-12)11-4-2-10(3-5-11)14(15,16)17/h2-5,12-13H,6-9H2,1H3
InChIKeyKIKONVJVRWFJMQ-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134788977?
The IUPAC name of CID 134788977 (CID 134788977) is not available.
What is the SMILES notation for CID 134788977?
The canonical SMILES for CID 134788977 is C[S+](=O)([O-])N1C2CCC1CN(c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of CID 134788977?
The InChIKey is KIKONVJVRWFJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2S/c1-22(20,21)19-12-6-7-13(19)9-18(8-12)11-4-2-10(3-5-11)14(15,16)17/h2-5,12-13H,6-9H2,1H3.
What are the key properties of CID 134788977?
CID 134788977 has a molecular weight of 334.36 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788977 is sourced from PubChem (CID 134788977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).