1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene

C8H3F4NO — CID 2733383

IUPAC1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene
SMILESO=C=Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H3F4NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
InChIKeyOPPYFFRLKJUEOS-UHFFFAOYSA-N
MW205.11 g/mol
LogP2.81
Rot. Bonds1

About 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene

1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene (PubChem CID 2733383) has the molecular formula C8H3F4NO and a molecular weight of 205.11 g/mol. Its IUPAC name is 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene
PubChem CID2733383
Molecular FormulaC8H3F4NO
Molecular Weight205.11 g/mol
Exact Mass205.02
IUPAC Name1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene
SMILESO=C=Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H3F4NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
InChIKeyOPPYFFRLKJUEOS-UHFFFAOYSA-N
XLogP2.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.11
LogP ≤ 52.81
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-Methylphenyl isocyanate
CID 69325
3-(Trifluoromethyl)phenyl isocyanate
CID 9483
2-Tolyl isocyanate
CID 69194
m-Tolyl isocyanate
CID 69303
3-Amino-2-fluorobenzotrifluoride
CID 145569
2-(Trifluoromethyl)phenyl isocyanate
CID 16794
4-Fluoro-3-(trifluoromethyl)aniline
CID 75377
1-Isothiocyanato-3-(trifluoromethyl)benzene
CID 137232
2,5-Dimethylphenyl isocyanate
CID 98605
2-Fluoro-5-(trifluoromethyl)aniline
CID 136349
3,5-Bis(trifluoromethyl)phenyl isothiocyanate
CID 2733395
4-(Trifluoromethyl)phenyl isocyanate
CID 73768

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene (CID 2733383) is 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene is O=C=Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene?
The InChIKey is OPPYFFRLKJUEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H.
What are the key properties of 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene?
1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene has a molecular weight of 205.11 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene is sourced from PubChem (CID 2733383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).