CID 174116617

C19H21BF3N3O2 — CID 174116617

IUPAC—
SMILES[B]C(O)(c1cc(C)c(-c2ccc(C(F)(F)F)cc2O)nn1)[C@@H]1CCCN(C)C1
InChIInChI=1S/C19H21BF3N3O2/c1-11-8-16(18(20,28)13-4-3-7-26(2)10-13)24-25-17(11)14-6-5-12(9-15(14)27)19(21,22)23/h5-6,8-9,13,27-28H,3-4,7,10H2,1-2H3/t13-,18?/m1/s1
InChIKeyRHMJHHAXMDCHHI-YJJYDOSJSA-N
MW391.20 g/mol
LogP2.83
Rot. Bonds3

About CID 174116617

CID 174116617 (PubChem CID 174116617) has the molecular formula C19H21BF3N3O2 and a molecular weight of 391.20 g/mol.

Molecular Properties

Compound NameCID 174116617
PubChem CID174116617
Molecular FormulaC19H21BF3N3O2
Molecular Weight391.20 g/mol
Exact Mass391.17
IUPAC Name—
SMILES[B]C(O)(c1cc(C)c(-c2ccc(C(F)(F)F)cc2O)nn1)[C@@H]1CCCN(C)C1
InChIInChI=1S/C19H21BF3N3O2/c1-11-8-16(18(20,28)13-4-3-7-26(2)10-13)24-25-17(11)14-6-5-12(9-15(14)27)19(21,22)23/h5-6,8-9,13,27-28H,3-4,7,10H2,1-2H3/t13-,18?/m1/s1
InChIKeyRHMJHHAXMDCHHI-YJJYDOSJSA-N
XLogP2.83
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174116617?
The IUPAC name of CID 174116617 (CID 174116617) is not available.
What is the SMILES notation for CID 174116617?
The canonical SMILES for CID 174116617 is [B]C(O)(c1cc(C)c(-c2ccc(C(F)(F)F)cc2O)nn1)[C@@H]1CCCN(C)C1.
What is the InChIKey of CID 174116617?
The InChIKey is RHMJHHAXMDCHHI-YJJYDOSJSA-N. The full InChI is InChI=1S/C19H21BF3N3O2/c1-11-8-16(18(20,28)13-4-3-7-26(2)10-13)24-25-17(11)14-6-5-12(9-15(14)27)19(21,22)23/h5-6,8-9,13,27-28H,3-4,7,10H2,1-2H3/t13-,18?/m1/s1.
What are the key properties of CID 174116617?
CID 174116617 has a molecular weight of 391.20 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174116617 is sourced from PubChem (CID 174116617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).