2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene

C11H11ClFNO — CID 117327615

IUPAC2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene
SMILESCC(C)(F)c1ccc(CN=C=O)c(Cl)c1
InChIInChI=1S/C11H11ClFNO/c1-11(2,13)9-4-3-8(6-14-7-15)10(12)5-9/h3-5H,6H2,1-2H3
InChIKeyASCFDFMTELHAKG-UHFFFAOYSA-N
MW227.67 g/mol
LogP3.38
Rot. Bonds3

About 2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene

2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene (PubChem CID 117327615) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene
PubChem CID117327615
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene
SMILESCC(C)(F)c1ccc(CN=C=O)c(Cl)c1
InChIInChI=1S/C11H11ClFNO/c1-11(2,13)9-4-3-8(6-14-7-15)10(12)5-9/h3-5H,6H2,1-2H3
InChIKeyASCFDFMTELHAKG-UHFFFAOYSA-N
XLogP3.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene?
The IUPAC name of 2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene (CID 117327615) is 2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene.
What is the SMILES notation for 2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene?
The canonical SMILES for 2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene is CC(C)(F)c1ccc(CN=C=O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene?
The InChIKey is ASCFDFMTELHAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c1-11(2,13)9-4-3-8(6-14-7-15)10(12)5-9/h3-5H,6H2,1-2H3.
What are the key properties of 2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene?
2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene has a molecular weight of 227.67 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene is sourced from PubChem (CID 117327615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).