2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene

C15H18FNO3 — CID 117447707

IUPAC2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene
SMILESCOCc1c(OC)ccc(C2(N=C=O)CCCC2)c1F
InChIInChI=1S/C15H18FNO3/c1-19-9-11-13(20-2)6-5-12(14(11)16)15(17-10-18)7-3-4-8-15/h5-6H,3-4,7-9H2,1-2H3
InChIKeyNCSKRKDURZRUGC-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.09
Rot. Bonds5

About 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene

2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene (PubChem CID 117447707) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene
PubChem CID117447707
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene
SMILESCOCc1c(OC)ccc(C2(N=C=O)CCCC2)c1F
InChIInChI=1S/C15H18FNO3/c1-19-9-11-13(20-2)6-5-12(14(11)16)15(17-10-18)7-3-4-8-15/h5-6H,3-4,7-9H2,1-2H3
InChIKeyNCSKRKDURZRUGC-UHFFFAOYSA-N
XLogP3.09
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.09
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

2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
1-[2-fluoro-4-methoxy-3-(methoxymethyl)phenyl]cyclohexan-1-amine
CID 117421966
2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene
CID 117315342
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene?
The IUPAC name of 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene (CID 117447707) is 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene.
What is the SMILES notation for 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene?
The canonical SMILES for 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene is COCc1c(OC)ccc(C2(N=C=O)CCCC2)c1F.
What is the InChIKey of 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene?
The InChIKey is NCSKRKDURZRUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-19-9-11-13(20-2)6-5-12(14(11)16)15(17-10-18)7-3-4-8-15/h5-6H,3-4,7-9H2,1-2H3.
What are the key properties of 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene?
2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene has a molecular weight of 279.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxy-3-(methoxymethyl)benzene is sourced from PubChem (CID 117447707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).