4-isocyanato-N-(trifluoromethyl)aniline

C8H5F3N2O — CID 162550953

IUPAC4-isocyanato-N-(trifluoromethyl)aniline
SMILESO=C=Nc1ccc(NC(F)(F)F)cc1
InChIInChI=1S/C8H5F3N2O/c9-8(10,11)13-7-3-1-6(2-4-7)12-5-14/h1-4,13H
InChIKeyUPNVJQGIFLKDLM-UHFFFAOYSA-N
MW202.13 g/mol
LogP2.59
Rot. Bonds2

About 4-isocyanato-N-(trifluoromethyl)aniline

4-isocyanato-N-(trifluoromethyl)aniline (PubChem CID 162550953) has the molecular formula C8H5F3N2O and a molecular weight of 202.13 g/mol. Its IUPAC name is 4-isocyanato-N-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-isocyanato-N-(trifluoromethyl)aniline
PubChem CID162550953
Molecular FormulaC8H5F3N2O
Molecular Weight202.13 g/mol
Exact Mass202.04
IUPAC Name4-isocyanato-N-(trifluoromethyl)aniline
SMILESO=C=Nc1ccc(NC(F)(F)F)cc1
InChIInChI=1S/C8H5F3N2O/c9-8(10,11)13-7-3-1-6(2-4-7)12-5-14/h1-4,13H
InChIKeyUPNVJQGIFLKDLM-UHFFFAOYSA-N
XLogP2.59
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-isocyanato-N-(4-isocyanatophenyl)aniline
CID 15607500
1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-ol
CID 169352073
4-isocyanato-N-(methoxymethyl)aniline
CID 129262279
1,4-bis[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 22677120
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
4-(trifluoromethylamino)benzoyl fluoride
CID 154123235
[4-[(4-isocyanatophenyl)methyl]anilino]methanol
CID 20588288
4-(4-isocyanatophenoxy)-N-methoxyaniline
CID 118516835
bis(4-isocyanatophenyl)-diphenylsilane
CID 13249367
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
1-isocyanato-4-(10,10,10-trifluorodecyl)benzene
CID 150888891
4-prop-2-ynyl-N-(trifluoromethyl)aniline
CID 134448089

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-N-(trifluoromethyl)aniline?
The IUPAC name of 4-isocyanato-N-(trifluoromethyl)aniline (CID 162550953) is 4-isocyanato-N-(trifluoromethyl)aniline.
What is the SMILES notation for 4-isocyanato-N-(trifluoromethyl)aniline?
The canonical SMILES for 4-isocyanato-N-(trifluoromethyl)aniline is O=C=Nc1ccc(NC(F)(F)F)cc1.
What is the InChIKey of 4-isocyanato-N-(trifluoromethyl)aniline?
The InChIKey is UPNVJQGIFLKDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O/c9-8(10,11)13-7-3-1-6(2-4-7)12-5-14/h1-4,13H.
What are the key properties of 4-isocyanato-N-(trifluoromethyl)aniline?
4-isocyanato-N-(trifluoromethyl)aniline has a molecular weight of 202.13 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-N-(trifluoromethyl)aniline is sourced from PubChem (CID 162550953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).