4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene

C13H11ClF3NO — CID 117112709

IUPAC4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene
SMILESO=C=NC1(c2ccc(Cl)cc2C(F)(F)F)CCCC1
InChIInChI=1S/C13H11ClF3NO/c14-9-3-4-10(11(7-9)13(15,16)17)12(18-8-19)5-1-2-6-12/h3-4,7H,1-2,5-6H2
InChIKeyRRKYEKSQVMZBKF-UHFFFAOYSA-N
MW289.68 g/mol
LogP4.46
Rot. Bonds2

About 4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene

4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene (PubChem CID 117112709) has the molecular formula C13H11ClF3NO and a molecular weight of 289.68 g/mol. Its IUPAC name is 4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene
PubChem CID117112709
Molecular FormulaC13H11ClF3NO
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC Name4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene
SMILESO=C=NC1(c2ccc(Cl)cc2C(F)(F)F)CCCC1
InChIInChI=1S/C13H11ClF3NO/c14-9-3-4-10(11(7-9)13(15,16)17)12(18-8-19)5-1-2-6-12/h3-4,7H,1-2,5-6H2
InChIKeyRRKYEKSQVMZBKF-UHFFFAOYSA-N
XLogP4.46
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene (CID 117112709) is 4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene is O=C=NC1(c2ccc(Cl)cc2C(F)(F)F)CCCC1.
What is the InChIKey of 4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene?
The InChIKey is RRKYEKSQVMZBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO/c14-9-3-4-10(11(7-9)13(15,16)17)12(18-8-19)5-1-2-6-12/h3-4,7H,1-2,5-6H2.
What are the key properties of 4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene?
4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene has a molecular weight of 289.68 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 117112709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).