1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene

C11H12FNO — CID 84772713

IUPAC1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene
SMILESCc1cccc(C(F)CCN=C=O)c1
InChIInChI=1S/C11H12FNO/c1-9-3-2-4-10(7-9)11(12)5-6-13-8-14/h2-4,7,11H,5-6H2,1H3
InChIKeyYSHYQQHIXPHFPT-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.73
Rot. Bonds4

About 1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene

1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene (PubChem CID 84772713) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene
PubChem CID84772713
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene
SMILESCc1cccc(C(F)CCN=C=O)c1
InChIInChI=1S/C11H12FNO/c1-9-3-2-4-10(7-9)11(12)5-6-13-8-14/h2-4,7,11H,5-6H2,1H3
InChIKeyYSHYQQHIXPHFPT-UHFFFAOYSA-N
XLogP2.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.73
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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Related Compounds

1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene
CID 84783712
1-[fluoro(phenyl)methyl]-3-methylbenzene
CID 54364294
1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene
CID 177243602
1-methyl-3-(1,2,2-trifluoroethyl)benzene
CID 147922323
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
(4-isocyanato-1-phenylbutyl)benzene
CID 174773142
carbon dioxide;1,3-xylene
CID 160806691
1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene
CID 54053146
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624
(1R)-1-(3-methylphenyl)pentane-1,5-diamine
CID 171209871
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
(1R)-3-fluoro-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171209882

Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene?
The IUPAC name of 1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene (CID 84772713) is 1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene.
What is the SMILES notation for 1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene?
The canonical SMILES for 1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene is Cc1cccc(C(F)CCN=C=O)c1.
What is the InChIKey of 1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene?
The InChIKey is YSHYQQHIXPHFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-9-3-2-4-10(7-9)11(12)5-6-13-8-14/h2-4,7,11H,5-6H2,1H3.
What are the key properties of 1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene?
1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene has a molecular weight of 193.22 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene is sourced from PubChem (CID 84772713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).