5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene

C10H6BrF2N — CID 58762463

IUPAC5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene
SMILES[C-]#[N+]C1(c2c(F)cc(Br)cc2F)CC1
InChIInChI=1S/C10H6BrF2N/c1-14-10(2-3-10)9-7(12)4-6(11)5-8(9)13/h4-5H,2-3H2
InChIKeyGFSIAQJFVCFHFZ-UHFFFAOYSA-N
MW258.06 g/mol
LogP3.64
Rot. Bonds1

About 5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene

5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene (PubChem CID 58762463) has the molecular formula C10H6BrF2N and a molecular weight of 258.06 g/mol. Its IUPAC name is 5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene.

Molecular Properties

Compound Name5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene
PubChem CID58762463
Molecular FormulaC10H6BrF2N
Molecular Weight258.06 g/mol
Exact Mass256.97
IUPAC Name5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene
SMILES[C-]#[N+]C1(c2c(F)cc(Br)cc2F)CC1
InChIInChI=1S/C10H6BrF2N/c1-14-10(2-3-10)9-7(12)4-6(11)5-8(9)13/h4-5H,2-3H2
InChIKeyGFSIAQJFVCFHFZ-UHFFFAOYSA-N
XLogP3.64
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 53.64
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

5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole
CID 59129226
2-[1-(4-bromo-2,6-difluorophenyl)cyclopropyl]acetic acid
CID 84814924
6-bromo-4-fluoro-3,3-dimethyl-1,2-dihydroindole
CID 178022194
6-bromo-4-fluorospiro[1,2-dihydroindole-3,4'-oxane]
CID 156632845
1-(4-bromo-2-fluorophenyl)cyclopropane-1-carbonitrile
CID 58762329
methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate
CID 170542121
7-bromo-3,4,4,5-tetrafluoro-2,3-dihydronaphthalen-1-one
CID 58995694
CID 153402401
CID 153402401
2-(1-aminocyclobutyl)-4-bromo-6-fluorophenol
CID 117403842
2-(1-aminocyclopentyl)-4-bromo-6-fluorophenol
CID 117437486
1-[(5-bromo-2-chloro-3-fluorophenyl)methyl]cyclopropan-1-amine
CID 117446809
1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone
CID 114969301

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene?
The IUPAC name of 5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene (CID 58762463) is 5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene.
What is the SMILES notation for 5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene?
The canonical SMILES for 5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene is [C-]#[N+]C1(c2c(F)cc(Br)cc2F)CC1.
What is the InChIKey of 5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene?
The InChIKey is GFSIAQJFVCFHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2N/c1-14-10(2-3-10)9-7(12)4-6(11)5-8(9)13/h4-5H,2-3H2.
What are the key properties of 5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene?
5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene has a molecular weight of 258.06 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene is sourced from PubChem (CID 58762463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).