1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene

C14H15F2NO2 — CID 117421277

IUPAC1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene
SMILESCOc1ccc(C(F)F)c(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C14H15F2NO2/c1-19-10-4-5-11(13(15)16)12(8-10)14(17-9-18)6-2-3-7-14/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeySIOBAGVXTXYLHM-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.74
Rot. Bonds4

About 1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene

1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene (PubChem CID 117421277) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene
PubChem CID117421277
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Name1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene
SMILESCOc1ccc(C(F)F)c(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C14H15F2NO2/c1-19-10-4-5-11(13(15)16)12(8-10)14(17-9-18)6-2-3-7-14/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeySIOBAGVXTXYLHM-UHFFFAOYSA-N
XLogP3.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.74
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-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
1-[2-(difluoromethyl)-5-methoxyphenyl]cyclohexan-1-amine
CID 117391231
1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117428766
1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117430569
1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 117357088
1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene
CID 117385272
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene
CID 117467580
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene
CID 117463302
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
2-(1-isocyanatocyclopentyl)-3-methoxy-1,4-di(propan-2-yl)benzene
CID 117485718

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene?
The IUPAC name of 1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene (CID 117421277) is 1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene.
What is the SMILES notation for 1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene?
The canonical SMILES for 1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene is COc1ccc(C(F)F)c(C2(N=C=O)CCCC2)c1.
What is the InChIKey of 1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene?
The InChIKey is SIOBAGVXTXYLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c1-19-10-4-5-11(13(15)16)12(8-10)14(17-9-18)6-2-3-7-14/h4-5,8,13H,2-3,6-7H2,1H3.
What are the key properties of 1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene?
1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene has a molecular weight of 267.27 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene is sourced from PubChem (CID 117421277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).