2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene

C10H7BrFNO — CID 117393149

IUPAC2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2ccc(F)cc2Br)CC1
InChIInChI=1S/C10H7BrFNO/c11-9-5-7(12)1-2-8(9)10(3-4-10)13-6-14/h1-2,5H,3-4H2
InChIKeyPQKYPLACABSOJX-UHFFFAOYSA-N
MW256.07 g/mol
LogP2.91
Rot. Bonds2

About 2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene

2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene (PubChem CID 117393149) has the molecular formula C10H7BrFNO and a molecular weight of 256.07 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene
PubChem CID117393149
Molecular FormulaC10H7BrFNO
Molecular Weight256.07 g/mol
Exact Mass254.97
IUPAC Name2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2ccc(F)cc2Br)CC1
InChIInChI=1S/C10H7BrFNO/c11-9-5-7(12)1-2-8(9)10(3-4-10)13-6-14/h1-2,5H,3-4H2
InChIKeyPQKYPLACABSOJX-UHFFFAOYSA-N
XLogP2.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Bromo-4-fluorophenyl)cyclopropan-1-amine hydrochloride
CID 71743720
1-(2-Bromo-5-fluorophenyl)cyclopropanamine hydrochloride
CID 71743723
4-Bromo-2-fluoro-1-(isocyanatomethyl)benzene
CID 15817401
1-(2-Bromo-4-fluorophenyl)cyclopropanamine
CID 57445080
(RS)-4-bromo-1-fluoro-2-(2-iodo-1-isocyanato-1-methyl-ethyl)-benzene
CID 58563022
5-Bromo-1,3-difluoro-2-(1-isocyanocyclopropyl)benzene
CID 58762463
4-Bromo-2-fluoro-1-(1-isocyanocyclopropyl)benzene
CID 58762580
1-(2-Bromo-5-fluorophenyl)cyclopropanamine
CID 71743724
1-Fluoro-3-(1-isocyanatocyclopropyl)benzene
CID 72213766
1-(2-Bromo-6-fluorophenyl)cyclopropan-1-amine
CID 84736109
(RS)-4-bromo-2-(1-cyclopropyl-2-iodo-1-isocyanato-ethyl)-1-fluoro-benzene
CID 86651219
4-Bromo-2-(2-cyclopropyl-2-iodo-2-isocyanatoethyl)-1-fluorobenzene
CID 87219104

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene (CID 117393149) is 2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2ccc(F)cc2Br)CC1.
What is the InChIKey of 2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene?
The InChIKey is PQKYPLACABSOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO/c11-9-5-7(12)1-2-8(9)10(3-4-10)13-6-14/h1-2,5H,3-4H2.
What are the key properties of 2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene?
2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene has a molecular weight of 256.07 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117393149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).