CID 58197624

C17H18BrF2N3O — CID 58197624

IUPAC—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCC(F)(F)CC1
InChIInChI=1S/C17H18BrF2N3O/c1-23-13(24)17(22-14(23)21)12-8-11(18)3-2-10(12)9-15(17)4-6-16(19,20)7-5-15/h2-3,8H,4-7,9H2,1H3,(H2,21,22)
InChIKeyHKTWXQDTMGXMMH-UHFFFAOYSA-N
MW398.25 g/mol
LogP3.18
Rot. Bonds

About CID 58197624

CID 58197624 (PubChem CID 58197624) has the molecular formula C17H18BrF2N3O and a molecular weight of 398.25 g/mol.

Molecular Properties

Compound NameCID 58197624
PubChem CID58197624
Molecular FormulaC17H18BrF2N3O
Molecular Weight398.25 g/mol
Exact Mass397.06
IUPAC Name—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCC(F)(F)CC1
InChIInChI=1S/C17H18BrF2N3O/c1-23-13(24)17(22-14(23)21)12-8-11(18)3-2-10(12)9-15(17)4-6-16(19,20)7-5-15/h2-3,8H,4-7,9H2,1H3,(H2,21,22)
InChIKeyHKTWXQDTMGXMMH-UHFFFAOYSA-N
XLogP3.18
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 58197624?
The IUPAC name of CID 58197624 (CID 58197624) is not available.
What is the SMILES notation for CID 58197624?
The canonical SMILES for CID 58197624 is CN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCC(F)(F)CC1.
What is the InChIKey of CID 58197624?
The InChIKey is HKTWXQDTMGXMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N3O/c1-23-13(24)17(22-14(23)21)12-8-11(18)3-2-10(12)9-15(17)4-6-16(19,20)7-5-15/h2-3,8H,4-7,9H2,1H3,(H2,21,22).
What are the key properties of CID 58197624?
CID 58197624 has a molecular weight of 398.25 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197624 is sourced from PubChem (CID 58197624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).