1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene

C12H10Cl2FNO — CID 117437469

IUPAC1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(Cl)c(F)cc2Cl)CCCC1
InChIInChI=1S/C12H10Cl2FNO/c13-9-6-11(15)10(14)5-8(9)12(16-7-17)3-1-2-4-12/h5-6H,1-4H2
InChIKeySRJDLWOQDFKNAZ-UHFFFAOYSA-N
MW274.12 g/mol
LogP4.24
Rot. Bonds2

About 1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene

1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene (PubChem CID 117437469) has the molecular formula C12H10Cl2FNO and a molecular weight of 274.12 g/mol. Its IUPAC name is 1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
PubChem CID117437469
Molecular FormulaC12H10Cl2FNO
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(Cl)c(F)cc2Cl)CCCC1
InChIInChI=1S/C12H10Cl2FNO/c13-9-6-11(15)10(14)5-8(9)12(16-7-17)3-1-2-4-12/h5-6H,1-4H2
InChIKeySRJDLWOQDFKNAZ-UHFFFAOYSA-N
XLogP4.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 54.24
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-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene
CID 117469626
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117486046
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
4-chloro-3-(1-isocyanatocyclobutyl)phenol
CID 117321026
2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene
CID 117441273
1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene
CID 117397408
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene (CID 117437469) is 1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2cc(Cl)c(F)cc2Cl)CCCC1.
What is the InChIKey of 1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene?
The InChIKey is SRJDLWOQDFKNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FNO/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 1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene?
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene has a molecular weight of 274.12 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117437469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).