1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene

C14H14F3NO2 — CID 117459268

IUPAC1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)cc(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C14H14F3NO2/c1-20-12-7-10(6-11(8-12)14(15,16)17)13(18-9-19)4-2-3-5-13/h6-8H,2-5H2,1H3
InChIKeyURUPLHSJGUPKNY-UHFFFAOYSA-N
MW285.26 g/mol
LogP3.82
Rot. Bonds3

About 1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene

1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene (PubChem CID 117459268) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene
PubChem CID117459268
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene
SMILESCOc1cc(C(F)(F)F)cc(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C14H14F3NO2/c1-20-12-7-10(6-11(8-12)14(15,16)17)13(18-9-19)4-2-3-5-13/h6-8H,2-5H2,1H3
InChIKeyURUPLHSJGUPKNY-UHFFFAOYSA-N
XLogP3.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.82
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-3-(1-isocyanatocyclobutyl)-5-methoxybenzene
CID 117315387
1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene
CID 117112581
1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117496184
1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene
CID 117309297
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene
CID 117463302
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 83412563
4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
CID 117373591
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453
1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene
CID 117467580
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112987

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene (CID 117459268) is 1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene is COc1cc(C(F)(F)F)cc(C2(N=C=O)CCCC2)c1.
What is the InChIKey of 1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene?
The InChIKey is URUPLHSJGUPKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-20-12-7-10(6-11(8-12)14(15,16)17)13(18-9-19)4-2-3-5-13/h6-8H,2-5H2,1H3.
What are the key properties of 1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene?
1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene has a molecular weight of 285.26 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene is sourced from PubChem (CID 117459268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).