1-[difluoro(isocyanato)methyl]-3-methylbenzene

C9H7F2NO — CID 102239973

IUPAC1-[difluoro(isocyanato)methyl]-3-methylbenzene
SMILESCc1cccc(C(F)(F)N=C=O)c1
InChIInChI=1S/C9H7F2NO/c1-7-3-2-4-8(5-7)9(10,11)12-6-13/h2-5H,1H3
InChIKeyQYCZVFWSLYJKSA-UHFFFAOYSA-N
MW183.16 g/mol
LogP2.38
Rot. Bonds2

About 1-[difluoro(isocyanato)methyl]-3-methylbenzene

1-[difluoro(isocyanato)methyl]-3-methylbenzene (PubChem CID 102239973) has the molecular formula C9H7F2NO and a molecular weight of 183.16 g/mol. Its IUPAC name is 1-[difluoro(isocyanato)methyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[difluoro(isocyanato)methyl]-3-methylbenzene
PubChem CID102239973
Molecular FormulaC9H7F2NO
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name1-[difluoro(isocyanato)methyl]-3-methylbenzene
SMILESCc1cccc(C(F)(F)N=C=O)c1
InChIInChI=1S/C9H7F2NO/c1-7-3-2-4-8(5-7)9(10,11)12-6-13/h2-5H,1H3
InChIKeyQYCZVFWSLYJKSA-UHFFFAOYSA-N
XLogP2.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 52.38
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(isocyanato)methyl]-3-methylbenzene?
The IUPAC name of 1-[difluoro(isocyanato)methyl]-3-methylbenzene (CID 102239973) is 1-[difluoro(isocyanato)methyl]-3-methylbenzene.
What is the SMILES notation for 1-[difluoro(isocyanato)methyl]-3-methylbenzene?
The canonical SMILES for 1-[difluoro(isocyanato)methyl]-3-methylbenzene is Cc1cccc(C(F)(F)N=C=O)c1.
What is the InChIKey of 1-[difluoro(isocyanato)methyl]-3-methylbenzene?
The InChIKey is QYCZVFWSLYJKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO/c1-7-3-2-4-8(5-7)9(10,11)12-6-13/h2-5H,1H3.
What are the key properties of 1-[difluoro(isocyanato)methyl]-3-methylbenzene?
1-[difluoro(isocyanato)methyl]-3-methylbenzene has a molecular weight of 183.16 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(isocyanato)methyl]-3-methylbenzene is sourced from PubChem (CID 102239973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).