1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene

C11H10F3NO2 — CID 165460833

IUPAC1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene
SMILESCC(C)(N=C=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO2/c1-10(2,15-7-16)8-3-5-9(6-4-8)17-11(12,13)14/h3-6H,1-2H3
InChIKeyARUTVYQSSJURAN-UHFFFAOYSA-N
MW245.20 g/mol
LogP3.16
Rot. Bonds3

About 1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene

1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene (PubChem CID 165460833) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene
PubChem CID165460833
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene
SMILESCC(C)(N=C=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO2/c1-10(2,15-7-16)8-3-5-9(6-4-8)17-11(12,13)14/h3-6H,1-2H3
InChIKeyARUTVYQSSJURAN-UHFFFAOYSA-N
XLogP3.16
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 53.16
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'}

Analyze 1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 86709391
1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene
CID 134341639
(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240272
1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene
CID 70222036
1-[(3S)-3-methylpent-1-en-3-yl]-4-(trifluoromethoxy)benzene
CID 169282336
1-(3-methylpent-1-en-3-yl)-4-(trifluoromethoxy)benzene
CID 170248741
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
(NE,S)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide
CID 58570940
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
1-(1,1-difluoroethoxy)-4-(trifluoromethyl)benzene
CID 59933429

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene (CID 165460833) is 1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene is CC(C)(N=C=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene?
The InChIKey is ARUTVYQSSJURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-10(2,15-7-16)8-3-5-9(6-4-8)17-11(12,13)14/h3-6H,1-2H3.
What are the key properties of 1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene?
1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene has a molecular weight of 245.20 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatopropan-2-yl)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 165460833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).