1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene

C14H15ClFNO2 — CID 117456022

IUPAC1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
SMILESCOc1c(F)cc(Cl)c(C)c1C1(N=C=O)CCCC1
InChIInChI=1S/C14H15ClFNO2/c1-9-10(15)7-11(16)13(19-2)12(9)14(17-8-18)5-3-4-6-14/h7H,3-6H2,1-2H3
InChIKeyXRNIPQFRBDXRRN-UHFFFAOYSA-N
MW283.73 g/mol
LogP3.90
Rot. Bonds3

About 1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene

1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene (PubChem CID 117456022) has the molecular formula C14H15ClFNO2 and a molecular weight of 283.73 g/mol. Its IUPAC name is 1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
PubChem CID117456022
Molecular FormulaC14H15ClFNO2
Molecular Weight283.73 g/mol
Exact Mass283.08
IUPAC Name1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
SMILESCOc1c(F)cc(Cl)c(C)c1C1(N=C=O)CCCC1
InChIInChI=1S/C14H15ClFNO2/c1-9-10(15)7-11(16)13(19-2)12(9)14(17-8-18)5-3-4-6-14/h7H,3-6H2,1-2H3
InChIKeyXRNIPQFRBDXRRN-UHFFFAOYSA-N
XLogP3.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 53.90
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-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 117392075
4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol
CID 117431844
4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117418617
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
CID 117422804
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
The IUPAC name of 1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene (CID 117456022) is 1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene is COc1c(F)cc(Cl)c(C)c1C1(N=C=O)CCCC1.
What is the InChIKey of 1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
The InChIKey is XRNIPQFRBDXRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO2/c1-9-10(15)7-11(16)13(19-2)12(9)14(17-8-18)5-3-4-6-14/h7H,3-6H2,1-2H3.
What are the key properties of 1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene has a molecular weight of 283.73 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene is sourced from PubChem (CID 117456022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).