2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene

C10H9ClFNO — CID 105467203

IUPAC2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene
SMILESCc1ccc(C(C)(F)N=C=O)cc1Cl
InChIInChI=1S/C10H9ClFNO/c1-7-3-4-8(5-9(7)11)10(2,12)13-6-14/h3-5H,1-2H3
InChIKeyUBDJKAQPDZJBHG-UHFFFAOYSA-N
MW213.64 g/mol
LogP3.13
Rot. Bonds2

About 2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene

2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene (PubChem CID 105467203) has the molecular formula C10H9ClFNO and a molecular weight of 213.64 g/mol. Its IUPAC name is 2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene.

Molecular Properties

Compound Name2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene
PubChem CID105467203
Molecular FormulaC10H9ClFNO
Molecular Weight213.64 g/mol
Exact Mass213.04
IUPAC Name2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene
SMILESCc1ccc(C(C)(F)N=C=O)cc1Cl
InChIInChI=1S/C10H9ClFNO/c1-7-3-4-8(5-9(7)11)10(2,12)13-6-14/h3-5H,1-2H3
InChIKeyUBDJKAQPDZJBHG-UHFFFAOYSA-N
XLogP3.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 53.13
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene?
The IUPAC name of 2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene (CID 105467203) is 2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene.
What is the SMILES notation for 2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene?
The canonical SMILES for 2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene is Cc1ccc(C(C)(F)N=C=O)cc1Cl.
What is the InChIKey of 2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene?
The InChIKey is UBDJKAQPDZJBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO/c1-7-3-4-8(5-9(7)11)10(2,12)13-6-14/h3-5H,1-2H3.
What are the key properties of 2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene?
2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene has a molecular weight of 213.64 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene is sourced from PubChem (CID 105467203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).