1-isocyanato-2-(trifluoromethoxy)benzene

C8H4F3NO2 — CID 608953

IUPAC1-isocyanato-2-(trifluoromethoxy)benzene
SMILESO=C=Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C8H4F3NO2/c9-8(10,11)14-7-4-2-1-3-6(7)12-5-13/h1-4H
InChIKeyCTMGYQHKKIEXKF-UHFFFAOYSA-N
MW203.12 g/mol
LogP2.55
Rot. Bonds2

About 1-isocyanato-2-(trifluoromethoxy)benzene

1-isocyanato-2-(trifluoromethoxy)benzene (PubChem CID 608953) has the molecular formula C8H4F3NO2 and a molecular weight of 203.12 g/mol. Its IUPAC name is 1-isocyanato-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-isocyanato-2-(trifluoromethoxy)benzene
PubChem CID608953
Molecular FormulaC8H4F3NO2
Molecular Weight203.12 g/mol
Exact Mass203.02
IUPAC Name1-isocyanato-2-(trifluoromethoxy)benzene
SMILESO=C=Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C8H4F3NO2/c9-8(10,11)14-7-4-2-1-3-6(7)12-5-13/h1-4H
InChIKeyCTMGYQHKKIEXKF-UHFFFAOYSA-N
XLogP2.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 52.55
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-isocyanato-2-(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

dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene
CID 158893316
2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene
CID 169354253
1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene
CID 119091684
1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid
CID 175007682
1-isocyanato-2-(trifluoromethyl)benzene
CID 16794
2-[[2-(trifluoromethoxy)phenyl]diazenyl]phenol
CID 136634508
N'-[2-(trifluoromethoxy)phenyl]ethanimidamide
CID 63173340
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene
CID 86652696
1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate
CID 88517016
4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene
CID 169355921

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-isocyanato-2-(trifluoromethoxy)benzene (CID 608953) is 1-isocyanato-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-isocyanato-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-isocyanato-2-(trifluoromethoxy)benzene is O=C=Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-isocyanato-2-(trifluoromethoxy)benzene?
The InChIKey is CTMGYQHKKIEXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-4-2-1-3-6(7)12-5-13/h1-4H.
What are the key properties of 1-isocyanato-2-(trifluoromethoxy)benzene?
1-isocyanato-2-(trifluoromethoxy)benzene has a molecular weight of 203.12 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 608953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).