1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene

C9H5F4NO — CID 117311684

IUPAC1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene
SMILESO=C=NCc1cccc(F)c1C(F)(F)F
InChIInChI=1S/C9H5F4NO/c10-7-3-1-2-6(4-14-5-15)8(7)9(11,12)13/h1-3H,4H2
InChIKeyFDBUGBCOMBBVDL-UHFFFAOYSA-N
MW219.14 g/mol
LogP2.68
Rot. Bonds2

About 1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene

1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene (PubChem CID 117311684) has the molecular formula C9H5F4NO and a molecular weight of 219.14 g/mol. Its IUPAC name is 1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene
PubChem CID117311684
Molecular FormulaC9H5F4NO
Molecular Weight219.14 g/mol
Exact Mass219.03
IUPAC Name1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene
SMILESO=C=NCc1cccc(F)c1C(F)(F)F
InChIInChI=1S/C9H5F4NO/c10-7-3-1-2-6(4-14-5-15)8(7)9(11,12)13/h1-3H,4H2
InChIKeyFDBUGBCOMBBVDL-UHFFFAOYSA-N
XLogP2.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 52.68
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

2-[3-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 84674830
1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene
CID 117286606
N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117298129
2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
CID 117284984
1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
CID 117326264
2-(isocyanatomethyl)phenol
CID 89330095
1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]cyclopropan-1-amine
CID 117337409
1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]cyclopropan-1-ol
CID 117339844
1-fluoro-2-(isocyanatomethyl)-3-methylsulfanylbenzene
CID 117286923
2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
1-bromo-2-(isocyanatomethyl)-3-(trifluoromethyl)benzene
CID 117449216
2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
CID 117114796

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene (CID 117311684) is 1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene is O=C=NCc1cccc(F)c1C(F)(F)F.
What is the InChIKey of 1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene?
The InChIKey is FDBUGBCOMBBVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4NO/c10-7-3-1-2-6(4-14-5-15)8(7)9(11,12)13/h1-3H,4H2.
What are the key properties of 1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene?
1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene has a molecular weight of 219.14 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 117311684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).