2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene

C10H9ClFNO — CID 139402781

IUPAC2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene
SMILESCC[C@@H](N=C=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFNO/c1-2-10(13-6-14)7-3-4-9(12)8(11)5-7/h3-5,10H,2H2,1H3/t10-/m1/s1
InChIKeyOQVHXPGFMRWNRF-SNVBAGLBSA-N
MW213.64 g/mol
LogP3.27
Rot. Bonds3

About 2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene

2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene (PubChem CID 139402781) has the molecular formula C10H9ClFNO and a molecular weight of 213.64 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene
PubChem CID139402781
Molecular FormulaC10H9ClFNO
Molecular Weight213.64 g/mol
Exact Mass213.04
IUPAC Name2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene
SMILESCC[C@@H](N=C=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFNO/c1-2-10(13-6-14)7-3-4-9(12)8(11)5-7/h3-5,10H,2H2,1H3/t10-/m1/s1
InChIKeyOQVHXPGFMRWNRF-SNVBAGLBSA-N
XLogP3.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 53.27
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-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene?
The IUPAC name of 2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene (CID 139402781) is 2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene is CC[C@@H](N=C=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene?
The InChIKey is OQVHXPGFMRWNRF-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H9ClFNO/c1-2-10(13-6-14)7-3-4-9(12)8(11)5-7/h3-5,10H,2H2,1H3/t10-/m1/s1.
What are the key properties of 2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene?
2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene has a molecular weight of 213.64 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene is sourced from PubChem (CID 139402781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).