3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene

C13H12BrClFNO — CID 166055222

IUPAC3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene
SMILESO=C=NC1(Cc2ccc(Cl)c(F)c2Br)CCCC1
InChIInChI=1S/C13H12BrClFNO/c14-11-9(3-4-10(15)12(11)16)7-13(17-8-18)5-1-2-6-13/h3-4H,1-2,5-7H2
InChIKeyDFPAVHUENLLGET-UHFFFAOYSA-N
MW332.60 g/mol
LogP4.43
Rot. Bonds3

About 3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene

3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene (PubChem CID 166055222) has the molecular formula C13H12BrClFNO and a molecular weight of 332.60 g/mol. Its IUPAC name is 3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene.

Molecular Properties

Compound Name3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene
PubChem CID166055222
Molecular FormulaC13H12BrClFNO
Molecular Weight332.60 g/mol
Exact Mass330.98
IUPAC Name3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene
SMILESO=C=NC1(Cc2ccc(Cl)c(F)c2Br)CCCC1
InChIInChI=1S/C13H12BrClFNO/c14-11-9(3-4-10(15)12(11)16)7-13(17-8-18)5-1-2-6-13/h3-4H,1-2,5-7H2
InChIKeyDFPAVHUENLLGET-UHFFFAOYSA-N
XLogP4.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.60
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Bromo-4-chloro-3-fluorophenyl)methyl]cyclopropan-1-amine
CID 117446804
3-Bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene
CID 166055151
1-(2-Bromo-4-chloro-6-fluorophenyl)-2-methylpropan-2-amine
CID 84811987
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene
CID 117112729
3-Bromo-1-chloro-2-fluoro-4-(isocyanatomethyl)benzene
CID 117415980
1-(2-Bromo-4-chloro-3-fluorophenyl)-2-methylpropan-2-amine
CID 117450547
3-Bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene
CID 117469623
1-(2-Bromo-4-chloro-3-fluorophenyl)cyclopentan-1-amine
CID 117472499
3-Bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117489976
1-Bromo-4-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117503822
2-Bromo-1-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene
CID 117503823
1-Bromo-3-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117503824

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene?
The IUPAC name of 3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene (CID 166055222) is 3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene.
What is the SMILES notation for 3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene?
The canonical SMILES for 3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene is O=C=NC1(Cc2ccc(Cl)c(F)c2Br)CCCC1.
What is the InChIKey of 3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene?
The InChIKey is DFPAVHUENLLGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNO/c14-11-9(3-4-10(15)12(11)16)7-13(17-8-18)5-1-2-6-13/h3-4H,1-2,5-7H2.
What are the key properties of 3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene?
3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene has a molecular weight of 332.60 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene is sourced from PubChem (CID 166055222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).