1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene

C12H10BrF2NO — CID 117486046

IUPAC1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(F)c(F)cc2Br)CCCC1
InChIInChI=1S/C12H10BrF2NO/c13-9-6-11(15)10(14)5-8(9)12(16-7-17)3-1-2-4-12/h5-6H,1-4H2
InChIKeyUPIHSBHQDJVUSA-UHFFFAOYSA-N
MW302.12 g/mol
LogP3.83
Rot. Bonds2

About 1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene

1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene (PubChem CID 117486046) has the molecular formula C12H10BrF2NO and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
PubChem CID117486046
Molecular FormulaC12H10BrF2NO
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(F)c(F)cc2Br)CCCC1
InChIInChI=1S/C12H10BrF2NO/c13-9-6-11(15)10(14)5-8(9)12(16-7-17)3-1-2-4-12/h5-6H,1-4H2
InChIKeyUPIHSBHQDJVUSA-UHFFFAOYSA-N
XLogP3.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.83
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-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117479922
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
CID 117479915
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
3-bromo-4-(1-isocyanatocyclopentyl)phenol
CID 117452968
1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117464584
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485983
2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid
CID 117421153
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117482921
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene (CID 117486046) is 1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2cc(F)c(F)cc2Br)CCCC1.
What is the InChIKey of 1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene?
The InChIKey is UPIHSBHQDJVUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO/c13-9-6-11(15)10(14)5-8(9)12(16-7-17)3-1-2-4-12/h5-6H,1-4H2.
What are the key properties of 1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene?
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene has a molecular weight of 302.12 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117486046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).