CID 172704285

C17H12ClF3KN2O2 — CID 172704285

IUPAC—
SMILESCc1nn(Cc2c(F)cccc2Cl)c2cc(OC(=O)C(F)F)ccc12.[K]
InChIInChI=1S/C17H12ClF3N2O2.K/c1-9-11-6-5-10(25-17(24)16(20)21)7-15(11)23(22-9)8-12-13(18)3-2-4-14(12)19;/h2-7,16H,8H2,1H3;
InChIKeyDJJOUNAWURLOKZ-UHFFFAOYSA-N
MW407.84 g/mol
LogP3.98
Rot. Bonds4

About CID 172704285

CID 172704285 (PubChem CID 172704285) has the molecular formula C17H12ClF3KN2O2 and a molecular weight of 407.84 g/mol.

Molecular Properties

Compound NameCID 172704285
PubChem CID172704285
Molecular FormulaC17H12ClF3KN2O2
Molecular Weight407.84 g/mol
Exact Mass407.02
IUPAC Name—
SMILESCc1nn(Cc2c(F)cccc2Cl)c2cc(OC(=O)C(F)F)ccc12.[K]
InChIInChI=1S/C17H12ClF3N2O2.K/c1-9-11-6-5-10(25-17(24)16(20)21)7-15(11)23(22-9)8-12-13(18)3-2-4-14(12)19;/h2-7,16H,8H2,1H3;
InChIKeyDJJOUNAWURLOKZ-UHFFFAOYSA-N
XLogP3.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172704285?
The IUPAC name of CID 172704285 (CID 172704285) is not available.
What is the SMILES notation for CID 172704285?
The canonical SMILES for CID 172704285 is Cc1nn(Cc2c(F)cccc2Cl)c2cc(OC(=O)C(F)F)ccc12.[K].
What is the InChIKey of CID 172704285?
The InChIKey is DJJOUNAWURLOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2.K/c1-9-11-6-5-10(25-17(24)16(20)21)7-15(11)23(22-9)8-12-13(18)3-2-4-14(12)19;/h2-7,16H,8H2,1H3;.
What are the key properties of CID 172704285?
CID 172704285 has a molecular weight of 407.84 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172704285 is sourced from PubChem (CID 172704285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).