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

C8H3F4NO — CID 2733380

IUPAC1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
SMILESO=C=Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C8H3F4NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
InChIKeyNAIKHCBDZGSGHH-UHFFFAOYSA-N
MW205.11 g/mol
LogP2.81
Rot. Bonds1

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

1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene (PubChem CID 2733380) has the molecular formula C8H3F4NO and a molecular weight of 205.11 g/mol. Its IUPAC name is 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
PubChem CID2733380
Molecular FormulaC8H3F4NO
Molecular Weight205.11 g/mol
Exact Mass205.02
IUPAC Name1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
SMILESO=C=Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C8H3F4NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
InChIKeyNAIKHCBDZGSGHH-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'}

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

2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene
CID 21286621
2-isocyanato-1-nitro-4-(trifluoromethyl)benzene
CID 169353904
2-[2-fluoro-5-(trifluoromethyl)phenyl]guanidine
CID 22120088
1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene
CID 169352505
methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169355223
1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 169353320
2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene
CID 71418982
4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole
CID 169354317
2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan
CID 169354583
methyl 2-(3-fluoro-4-isocyanatophenyl)-2-methylpropanoate
CID 86640268
1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene
CID 169355662
2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride
CID 174972192

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene (CID 2733380) is 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene is O=C=Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene?
The InChIKey is NAIKHCBDZGSGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H.
What are the key properties of 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene?
1-fluoro-2-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 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2733380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).