4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene

C12H13BrFN — CID 58762439

IUPAC4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene
SMILES[C-]#[N+]C(CC)(CC)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFN/c1-4-12(5-2,15-3)10-7-6-9(13)8-11(10)14/h6-8H,4-5H2,1-2H3
InChIKeyIYUQBXGYLWYVHI-UHFFFAOYSA-N
MW270.15 g/mol
LogP4.52
Rot. Bonds3

About 4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene

4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene (PubChem CID 58762439) has the molecular formula C12H13BrFN and a molecular weight of 270.15 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene
PubChem CID58762439
Molecular FormulaC12H13BrFN
Molecular Weight270.15 g/mol
Exact Mass269.02
IUPAC Name4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene
SMILES[C-]#[N+]C(CC)(CC)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFN/c1-4-12(5-2,15-3)10-7-6-9(13)8-11(10)14/h6-8H,4-5H2,1-2H3
InChIKeyIYUQBXGYLWYVHI-UHFFFAOYSA-N
XLogP4.52
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-fluorophenyl)-1-(ethylamino)propan-2-ol
CID 82973789
(1R)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
CID 172687592
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
4-(4-bromo-2-fluorophenyl)-4-hydroxypentanoic acid
CID 82972821
4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene
CID 58764102
2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile
CID 82964522
2-(4-bromo-2-fluorophenyl)-1-(propan-2-ylamino)propan-2-ol
CID 82973890
2-(4-bromo-2-fluorophenyl)-1,2,2-trifluoroethanol
CID 175463913
methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 82972914
6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione
CID 58762571
N-[2-(4-bromo-2-fluorophenyl)propan-2-yl]-2-chloroacetamide
CID 166431442
4-amino-3-(4-bromo-2-fluorophenyl)-3-methylbutanoic acid
CID 82972862

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene?
The IUPAC name of 4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene (CID 58762439) is 4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene is [C-]#[N+]C(CC)(CC)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene?
The InChIKey is IYUQBXGYLWYVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN/c1-4-12(5-2,15-3)10-7-6-9(13)8-11(10)14/h6-8H,4-5H2,1-2H3.
What are the key properties of 4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene?
4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene has a molecular weight of 270.15 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-(3-isocyanopentan-3-yl)benzene is sourced from PubChem (CID 58762439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).