CID 153435889

C13H9Br2F2N2 — CID 153435889

IUPAC—
SMILES[NH][C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C13H9Br2F2N2/c14-10-1-2-12(15)19-13(10)11(18)5-7-3-8(16)6-9(17)4-7/h1-4,6,11,18H,5H2/t11-/m0/s1
InChIKeyIQRWLFDOQZCSIE-NSHDSACASA-N
MW391.03 g/mol
LogP4.45
Rot. Bonds3

About CID 153435889

CID 153435889 (PubChem CID 153435889) has the molecular formula C13H9Br2F2N2 and a molecular weight of 391.03 g/mol.

Molecular Properties

Compound NameCID 153435889
PubChem CID153435889
Molecular FormulaC13H9Br2F2N2
Molecular Weight391.03 g/mol
Exact Mass388.91
IUPAC Name—
SMILES[NH][C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C13H9Br2F2N2/c14-10-1-2-12(15)19-13(10)11(18)5-7-3-8(16)6-9(17)4-7/h1-4,6,11,18H,5H2/t11-/m0/s1
InChIKeyIQRWLFDOQZCSIE-NSHDSACASA-N
XLogP4.45
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.03
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine
CID 123767101
2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine
CID 151913651
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid
CID 168916186
4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane
CID 144694190
N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 90280123
[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid
CID 158221967
1-(2-bromo-5-fluorophenyl)-2-(3,5-difluorophenyl)ethanamine
CID 105412511
[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
CID 90375598
[1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90376450
2-(3-bromo-5-fluorophenyl)-1-(3,5-difluorophenyl)ethanol
CID 79703067
tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123363925

Frequently Asked Questions

What is the IUPAC name of CID 153435889?
The IUPAC name of CID 153435889 (CID 153435889) is not available.
What is the SMILES notation for CID 153435889?
The canonical SMILES for CID 153435889 is [NH][C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.
What is the InChIKey of CID 153435889?
The InChIKey is IQRWLFDOQZCSIE-NSHDSACASA-N. The full InChI is InChI=1S/C13H9Br2F2N2/c14-10-1-2-12(15)19-13(10)11(18)5-7-3-8(16)6-9(17)4-7/h1-4,6,11,18H,5H2/t11-/m0/s1.
What are the key properties of CID 153435889?
CID 153435889 has a molecular weight of 391.03 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153435889 is sourced from PubChem (CID 153435889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).