1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene

C15H18FNO — CID 117370879

IUPAC1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)cc(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C15H18FNO/c1-11(2)12-7-13(9-14(16)8-12)15(17-10-18)5-3-4-6-15/h7-9,11H,3-6H2,1-2H3
InChIKeyOFLLTRWHMVVVMB-UHFFFAOYSA-N
MW247.31 g/mol
LogP4.05
Rot. Bonds3

About 1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene

1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene (PubChem CID 117370879) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is 1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene
PubChem CID117370879
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)cc(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C15H18FNO/c1-11(2)12-7-13(9-14(16)8-12)15(17-10-18)5-3-4-6-15/h7-9,11H,3-6H2,1-2H3
InChIKeyOFLLTRWHMVVVMB-UHFFFAOYSA-N
XLogP4.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
1-fluoro-3-(1-isocyanatocyclobutyl)-5-methoxybenzene
CID 117315387
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene
CID 117422868
2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
CID 117350076
1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene
CID 117112581
[1-(3-fluoro-5-propan-2-ylphenyl)cyclopentyl]methanamine
CID 84797654
2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
CID 117426441
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228
1-(3-fluoro-5-propan-2-ylphenyl)cyclopropane-1-carbonitrile
CID 84777395
1-(3-fluoro-5-propan-2-ylphenyl)cyclobutane-1-carboxylic acid
CID 84798152
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene?
The IUPAC name of 1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene (CID 117370879) is 1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene.
What is the SMILES notation for 1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene?
The canonical SMILES for 1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene is CC(C)c1cc(F)cc(C2(N=C=O)CCCC2)c1.
What is the InChIKey of 1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene?
The InChIKey is OFLLTRWHMVVVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO/c1-11(2)12-7-13(9-14(16)8-12)15(17-10-18)5-3-4-6-15/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene?
1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene has a molecular weight of 247.31 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene is sourced from PubChem (CID 117370879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).