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

C14H16FNO2 — CID 117375926

IUPAC1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
SMILESCOc1cc(C)c(F)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C14H16FNO2/c1-10-7-13(18-2)11(8-12(10)15)14(16-9-17)5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyBEQZGHZGHZYVTR-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.25
Rot. Bonds3

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

1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene (PubChem CID 117375926) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
PubChem CID117375926
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
SMILESCOc1cc(C)c(F)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C14H16FNO2/c1-10-7-13(18-2)11(8-12(10)15)14(16-9-17)5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyBEQZGHZGHZYVTR-UHFFFAOYSA-N
XLogP3.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.25
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-methoxy-4-methylbenzene
CID 84787809
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117482921
1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
CID 117436262

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
The IUPAC name of 1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene (CID 117375926) is 1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene is COc1cc(C)c(F)cc1C1(N=C=O)CCCC1.
What is the InChIKey of 1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
The InChIKey is BEQZGHZGHZYVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-10-7-13(18-2)11(8-12(10)15)14(16-9-17)5-3-4-6-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene has a molecular weight of 249.28 g/mol, XLogP of 3.25, 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)-4-methoxy-2-methylbenzene is sourced from PubChem (CID 117375926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).