1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene

C13H13ClFNO2 — CID 117427228

IUPAC1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
SMILESCOc1cc(F)c(C2(N=C=O)CCCC2)cc1Cl
InChIInChI=1S/C13H13ClFNO2/c1-18-12-7-11(15)9(6-10(12)14)13(16-8-17)4-2-3-5-13/h6-7H,2-5H2,1H3
InChIKeyGMWSUTSNISRSKE-UHFFFAOYSA-N
MW269.70 g/mol
LogP3.59
Rot. Bonds3

About 1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene

1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene (PubChem CID 117427228) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
PubChem CID117427228
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
SMILESCOc1cc(F)c(C2(N=C=O)CCCC2)cc1Cl
InChIInChI=1S/C13H13ClFNO2/c1-18-12-7-11(15)9(6-10(12)14)13(16-8-17)4-2-3-5-13/h6-7H,2-5H2,1H3
InChIKeyGMWSUTSNISRSKE-UHFFFAOYSA-N
XLogP3.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117482921
1-fluoro-2-(1-isocyanatocyclopentyl)-5-methoxy-4-propan-2-yloxybenzene
CID 117473323
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene?
The IUPAC name of 1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene (CID 117427228) is 1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene.
What is the SMILES notation for 1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene?
The canonical SMILES for 1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene is COc1cc(F)c(C2(N=C=O)CCCC2)cc1Cl.
What is the InChIKey of 1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene?
The InChIKey is GMWSUTSNISRSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c1-18-12-7-11(15)9(6-10(12)14)13(16-8-17)4-2-3-5-13/h6-7H,2-5H2,1H3.
What are the key properties of 1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene?
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene has a molecular weight of 269.70 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene is sourced from PubChem (CID 117427228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).