CID 137208606

C19H21BrF3N3 — CID 137208606

IUPAC—
SMILESC/N=C1/NC2(N=C1C)c1cc(Br)ccc1CC21CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H21BrF3N3/c1-11-16(24-2)26-18(25-11)15-9-14(20)4-3-12(15)10-17(18)7-5-13(6-8-17)19(21,22)23/h3-4,9,13H,5-8,10H2,1-2H3,(H,24,26)
InChIKeyORVRMZGMJAGFLV-UHFFFAOYSA-N
MW428.30 g/mol
LogP4.99
Rot. Bonds

About CID 137208606

CID 137208606 (PubChem CID 137208606) has the molecular formula C19H21BrF3N3 and a molecular weight of 428.30 g/mol.

Molecular Properties

Compound NameCID 137208606
PubChem CID137208606
Molecular FormulaC19H21BrF3N3
Molecular Weight428.30 g/mol
Exact Mass427.09
IUPAC Name—
SMILESC/N=C1/NC2(N=C1C)c1cc(Br)ccc1CC21CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H21BrF3N3/c1-11-16(24-2)26-18(25-11)15-9-14(20)4-3-12(15)10-17(18)7-5-13(6-8-17)19(21,22)23/h3-4,9,13H,5-8,10H2,1-2H3,(H,24,26)
InChIKeyORVRMZGMJAGFLV-UHFFFAOYSA-N
XLogP4.99
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 137208606?
The IUPAC name of CID 137208606 (CID 137208606) is not available.
What is the SMILES notation for CID 137208606?
The canonical SMILES for CID 137208606 is C/N=C1/NC2(N=C1C)c1cc(Br)ccc1CC21CCC(C(F)(F)F)CC1.
What is the InChIKey of CID 137208606?
The InChIKey is ORVRMZGMJAGFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3N3/c1-11-16(24-2)26-18(25-11)15-9-14(20)4-3-12(15)10-17(18)7-5-13(6-8-17)19(21,22)23/h3-4,9,13H,5-8,10H2,1-2H3,(H,24,26).
What are the key properties of CID 137208606?
CID 137208606 has a molecular weight of 428.30 g/mol, XLogP of 4.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137208606 is sourced from PubChem (CID 137208606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).