1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene

C14H14F3NO — CID 115050167

IUPAC1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene
SMILESCC1(C)CC(N=C=O)(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C14H14F3NO/c1-12(2)7-13(8-12,18-9-19)10-5-3-4-6-11(10)14(15,16)17/h3-6H,7-8H2,1-2H3
InChIKeyUQZIDQCAIRZLKC-UHFFFAOYSA-N
MW269.27 g/mol
LogP4.06
Rot. Bonds2

About 1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene

1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene (PubChem CID 115050167) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is 1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene
PubChem CID115050167
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene
SMILESCC1(C)CC(N=C=O)(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C14H14F3NO/c1-12(2)7-13(8-12,18-9-19)10-5-3-4-6-11(10)14(15,16)17/h3-6H,7-8H2,1-2H3
InChIKeyUQZIDQCAIRZLKC-UHFFFAOYSA-N
XLogP4.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 54.06
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

4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
CID 117359078
1-chloro-2-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 117408897
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117463295
1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene
CID 115050747
2-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbaldehyde
CID 105485231
3-isocyanato-3-methyl-8-(trifluoromethyl)-2,4-dihydrochromene
CID 115047991
2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol
CID 117445069
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
3-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one
CID 115029902
1-isocyanato-2-(trifluoromethyl)benzene
CID 16794

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene (CID 115050167) is 1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene is CC1(C)CC(N=C=O)(c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene?
The InChIKey is UQZIDQCAIRZLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO/c1-12(2)7-13(8-12,18-9-19)10-5-3-4-6-11(10)14(15,16)17/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene?
1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene has a molecular weight of 269.27 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 115050167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).