1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene

C15H18FNO2 — CID 117412624

IUPAC1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
SMILESCOc1c(C)c(F)cc(C2(N=C=O)CCCC2)c1C
InChIInChI=1S/C15H18FNO2/c1-10-12(8-13(16)11(2)14(10)19-3)15(17-9-18)6-4-5-7-15/h8H,4-7H2,1-3H3
InChIKeyBMDGFECNQIUODR-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.56
Rot. Bonds3

About 1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene

1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene (PubChem CID 117412624) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
PubChem CID117412624
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
SMILESCOc1c(C)c(F)cc(C2(N=C=O)CCCC2)c1C
InChIInChI=1S/C15H18FNO2/c1-10-12(8-13(16)11(2)14(10)19-3)15(17-9-18)6-4-5-7-15/h8H,4-7H2,1-3H3
InChIKeyBMDGFECNQIUODR-UHFFFAOYSA-N
XLogP3.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.56
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-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
CID 117315366
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene?
The IUPAC name of 1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene (CID 117412624) is 1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene.
What is the SMILES notation for 1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene?
The canonical SMILES for 1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene is COc1c(C)c(F)cc(C2(N=C=O)CCCC2)c1C.
What is the InChIKey of 1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene?
The InChIKey is BMDGFECNQIUODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-10-12(8-13(16)11(2)14(10)19-3)15(17-9-18)6-4-5-7-15/h8H,4-7H2,1-3H3.
What are the key properties of 1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene?
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene has a molecular weight of 263.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene is sourced from PubChem (CID 117412624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).