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

C8H3F4NO — CID 21286621

IUPAC2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene
SMILESO=C=Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C8H3F4NO/c9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h1-3H
InChIKeyIVRQEHRFUAUDFX-UHFFFAOYSA-N
MW205.11 g/mol
LogP2.81
Rot. Bonds1

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

2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene (PubChem CID 21286621) has the molecular formula C8H3F4NO and a molecular weight of 205.11 g/mol. Its IUPAC name is 2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene
PubChem CID21286621
Molecular FormulaC8H3F4NO
Molecular Weight205.11 g/mol
Exact Mass205.02
IUPAC Name2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene
SMILESO=C=Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C8H3F4NO/c9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h1-3H
InChIKeyIVRQEHRFUAUDFX-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

1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
CID 2733380
methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate
CID 86640268
2-isocyanato-1-nitro-4-(trifluoromethyl)benzene
CID 169353904
4-ethynyl-2-fluoro-1-isocyanatobenzene
CID 169354959
1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene
CID 169352505
2-(3-fluoro-4-isocyanatophenyl)acetonitrile
CID 169354090
2-[2-fluoro-5-(trifluoromethyl)phenyl]guanidine
CID 22120088
1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 169353320
2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene
CID 71418982
1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine
CID 169353638
2-chloro-N'-[2-fluoro-4-(trifluoromethyl)phenyl]ethanimidamide
CID 169365215
1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene
CID 169355662

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene (CID 21286621) is 2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene is O=C=Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene?
The InChIKey is IVRQEHRFUAUDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4NO/c9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h1-3H.
What are the key properties of 2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene?
2-fluoro-1-isocyanato-4-(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 2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene is sourced from PubChem (CID 21286621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).