3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene

C8H3ClF3NO — CID 117114804

IUPAC3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
SMILESO=C=NCc1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C8H3ClF3NO/c9-6-7(11)4(2-13-3-14)1-5(10)8(6)12/h1H,2H2
InChIKeyJFTONAUFEQHDAG-UHFFFAOYSA-N
MW221.56 g/mol
LogP2.59
Rot. Bonds2

About 3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene

3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene (PubChem CID 117114804) has the molecular formula C8H3ClF3NO and a molecular weight of 221.56 g/mol. Its IUPAC name is 3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
PubChem CID117114804
Molecular FormulaC8H3ClF3NO
Molecular Weight221.56 g/mol
Exact Mass220.99
IUPAC Name3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
SMILESO=C=NCc1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C8H3ClF3NO/c9-6-7(11)4(2-13-3-14)1-5(10)8(6)12/h1H,2H2
InChIKeyJFTONAUFEQHDAG-UHFFFAOYSA-N
XLogP2.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.56
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trifluoro-6-(isocyanatomethyl)phenol
CID 117291250
4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
CID 117331245
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene
CID 83402378
3-chloro-1,2,4-trifluoro-5-(fluoromethyl)benzene
CID 151451275
2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile
CID 115111003
5-chloro-2-(isocyanatomethyl)phenol
CID 117279668
1,2,5-trichloro-3-(isocyanatomethyl)benzene
CID 21478113
4-fluoro-3-(isocyanatomethyl)-5-methylphenol
CID 117278549
1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene
CID 117306426
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene?
The IUPAC name of 3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene (CID 117114804) is 3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene.
What is the SMILES notation for 3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene?
The canonical SMILES for 3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene is O=C=NCc1cc(F)c(F)c(Cl)c1F.
What is the InChIKey of 3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene?
The InChIKey is JFTONAUFEQHDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO/c9-6-7(11)4(2-13-3-14)1-5(10)8(6)12/h1H,2H2.
What are the key properties of 3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene?
3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene has a molecular weight of 221.56 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene is sourced from PubChem (CID 117114804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).