4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene

C14H16FNO2 — CID 82087101

IUPAC4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene
SMILESCOc1ccc(F)cc1C1(CN=C=O)CCCC1
InChIInChI=1S/C14H16FNO2/c1-18-13-5-4-11(15)8-12(13)14(9-16-10-17)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyBBKKQFFFOINCPT-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.98
Rot. Bonds4

About 4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene

4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene (PubChem CID 82087101) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene.

Molecular Properties

Compound Name4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene
PubChem CID82087101
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene
SMILESCOc1ccc(F)cc1C1(CN=C=O)CCCC1
InChIInChI=1S/C14H16FNO2/c1-18-13-5-4-11(15)8-12(13)14(9-16-10-17)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyBBKKQFFFOINCPT-UHFFFAOYSA-N
XLogP2.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.98
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

4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane
CID 82091697
2-fluoro-4-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene
CID 82087098
4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene
CID 82089891
4-(chloromethyl)-4-(5-fluoro-2-methoxyphenyl)oxane
CID 82089670
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
[4-(5-fluoro-2-methoxyphenyl)-1-methylpiperidin-4-yl]methanol
CID 82088194
1-(5-fluoro-2-methoxyphenyl)-4,4-dimethylcyclohexan-1-amine
CID 82768870
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
2-fluoro-1-(isocyanatomethyl)-3,5-dimethoxybenzene
CID 117300971
[1-(2,5-difluoro-3-methoxyphenyl)cyclopentyl]methanamine
CID 117355086
2-[1-(2-methoxy-5-methylphenyl)cyclohexyl]acetic acid
CID 82090822
(1-ethoxycyclopentyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 116747941

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene?
The IUPAC name of 4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene (CID 82087101) is 4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene.
What is the SMILES notation for 4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene?
The canonical SMILES for 4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene is COc1ccc(F)cc1C1(CN=C=O)CCCC1.
What is the InChIKey of 4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene?
The InChIKey is BBKKQFFFOINCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-18-13-5-4-11(15)8-12(13)14(9-16-10-17)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene?
4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene has a molecular weight of 249.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-(isocyanatomethyl)cyclopentyl]-1-methoxybenzene is sourced from PubChem (CID 82087101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).