1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene

C8H4BrClFNO — CID 117415975

IUPAC1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1c(Cl)ccc(Br)c1F
InChIInChI=1S/C8H4BrClFNO/c9-6-1-2-7(10)5(8(6)11)3-12-4-13/h1-2H,3H2
InChIKeyZGEIDYJAFCFWEU-UHFFFAOYSA-N
MW264.48 g/mol
LogP3.08
Rot. Bonds2

About 1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene

1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene (PubChem CID 117415975) has the molecular formula C8H4BrClFNO and a molecular weight of 264.48 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene
PubChem CID117415975
Molecular FormulaC8H4BrClFNO
Molecular Weight264.48 g/mol
Exact Mass262.91
IUPAC Name1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1c(Cl)ccc(Br)c1F
InChIInChI=1S/C8H4BrClFNO/c9-6-1-2-7(10)5(8(6)11)3-12-4-13/h1-2H,3H2
InChIKeyZGEIDYJAFCFWEU-UHFFFAOYSA-N
XLogP3.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-chloro-2-fluoro-3-(3-fluoropropyl)benzene
CID 69129955
3-(3-bromo-6-chloro-2-fluorophenyl)propanal
CID 117418213
2-(3-bromo-6-chloro-2-fluorophenyl)ethanol
CID 69129583
O-[(3-bromo-6-chloro-2-fluorophenyl)methyl]hydroxylamine
CID 117389548
1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one
CID 84807672
N-[(3-bromo-6-chloro-2-fluorophenyl)methyl]hydroxylamine
CID 84804790
3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid
CID 84812174
1-bromo-4-chloro-2,3-difluorobenzene
CID 44891216
1-bromo-4-chloro-2-fluoro-3-methylbenzene
CID 13340108
1-bromo-3-(isocyanatomethyl)-4-methoxy-2-methylbenzene
CID 117393204
1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene
CID 117468113
1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene
CID 117449216

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene?
The IUPAC name of 1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene (CID 117415975) is 1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene?
The canonical SMILES for 1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene is O=C=NCc1c(Cl)ccc(Br)c1F.
What is the InChIKey of 1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene?
The InChIKey is ZGEIDYJAFCFWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClFNO/c9-6-1-2-7(10)5(8(6)11)3-12-4-13/h1-2H,3H2.
What are the key properties of 1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene?
1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene has a molecular weight of 264.48 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-fluoro-3-(isocyanatomethyl)benzene is sourced from PubChem (CID 117415975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).