1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene

C15H18FNO3 — CID 117447718

IUPAC1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
SMILESCOc1c(F)cc(C)c(C2(N=C=O)CCCC2)c1OC
InChIInChI=1S/C15H18FNO3/c1-10-8-11(16)13(19-2)14(20-3)12(10)15(17-9-18)6-4-5-7-15/h8H,4-7H2,1-3H3
InChIKeyKRMUXNCBKMAGQV-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.26
Rot. Bonds4

About 1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene

1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene (PubChem CID 117447718) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene.

Molecular Properties

Compound Name1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
PubChem CID117447718
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
SMILESCOc1c(F)cc(C)c(C2(N=C=O)CCCC2)c1OC
InChIInChI=1S/C15H18FNO3/c1-10-8-11(16)13(19-2)14(20-3)12(10)15(17-9-18)6-4-5-7-15/h8H,4-7H2,1-3H3
InChIKeyKRMUXNCBKMAGQV-UHFFFAOYSA-N
XLogP3.26
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022
2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 117392075
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
1-(4-fluoro-2,3-dimethoxy-6-methylphenyl)cyclopentan-1-amine
CID 117386100
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441
4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol
CID 117431844
1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene
CID 117416864
1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene
CID 117449699

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene?
The IUPAC name of 1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene (CID 117447718) is 1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene.
What is the SMILES notation for 1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene?
The canonical SMILES for 1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene is COc1c(F)cc(C)c(C2(N=C=O)CCCC2)c1OC.
What is the InChIKey of 1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene?
The InChIKey is KRMUXNCBKMAGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-10-8-11(16)13(19-2)14(20-3)12(10)15(17-9-18)6-4-5-7-15/h8H,4-7H2,1-3H3.
What are the key properties of 1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene?
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene has a molecular weight of 279.31 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene is sourced from PubChem (CID 117447718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).