1-ethoxy-2-[fluoro(isocyanato)methyl]benzene

C10H10FNO2 — CID 105448734

IUPAC1-ethoxy-2-[fluoro(isocyanato)methyl]benzene
SMILESCCOc1ccccc1C(F)N=C=O
InChIInChI=1S/C10H10FNO2/c1-2-14-9-6-4-3-5-8(9)10(11)12-7-13/h3-6,10H,2H2,1H3
InChIKeyNFUHDWTTXCCVIO-UHFFFAOYSA-N
MW195.19 g/mol
LogP2.39
Rot. Bonds4

About 1-ethoxy-2-[fluoro(isocyanato)methyl]benzene

1-ethoxy-2-[fluoro(isocyanato)methyl]benzene (PubChem CID 105448734) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 1-ethoxy-2-[fluoro(isocyanato)methyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2-[fluoro(isocyanato)methyl]benzene
PubChem CID105448734
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name1-ethoxy-2-[fluoro(isocyanato)methyl]benzene
SMILESCCOc1ccccc1C(F)N=C=O
InChIInChI=1S/C10H10FNO2/c1-2-14-9-6-4-3-5-8(9)10(11)12-7-13/h3-6,10H,2H2,1H3
InChIKeyNFUHDWTTXCCVIO-UHFFFAOYSA-N
XLogP2.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1-[bis(2-ethoxyphenyl)methyl]-2-ethoxybenzene
CID 173071394
1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene
CID 105477342
2-(2-ethoxyphenyl)-2-fluoroethanamine
CID 112562684
2-(2-ethoxyphenyl)-2-fluoroethanol
CID 105425466
(1R)-1-(2-ethoxyphenyl)-2-fluoroethanamine
CID 124705479
3-(2-ethoxyphenyl)-2-fluorobutanoic acid
CID 81358272
2-chloro-1-(2-ethoxyphenyl)ethanol
CID 83001097
(1S)-1-(2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171221746
1-[2-(difluoromethyl)-6-ethoxyphenyl]ethanone
CID 170996692
1-(2-ethoxyphenyl)-2,3-dimethylbutan-1-amine
CID 115853740
2-[(2-ethoxyphenyl)-hydroxymethyl]butanoic acid
CID 62397820
(2-ethoxyphenyl)-(2-ethylphenyl)methanol
CID 63900742

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-[fluoro(isocyanato)methyl]benzene?
The IUPAC name of 1-ethoxy-2-[fluoro(isocyanato)methyl]benzene (CID 105448734) is 1-ethoxy-2-[fluoro(isocyanato)methyl]benzene.
What is the SMILES notation for 1-ethoxy-2-[fluoro(isocyanato)methyl]benzene?
The canonical SMILES for 1-ethoxy-2-[fluoro(isocyanato)methyl]benzene is CCOc1ccccc1C(F)N=C=O.
What is the InChIKey of 1-ethoxy-2-[fluoro(isocyanato)methyl]benzene?
The InChIKey is NFUHDWTTXCCVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-2-14-9-6-4-3-5-8(9)10(11)12-7-13/h3-6,10H,2H2,1H3.
What are the key properties of 1-ethoxy-2-[fluoro(isocyanato)methyl]benzene?
1-ethoxy-2-[fluoro(isocyanato)methyl]benzene has a molecular weight of 195.19 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-[fluoro(isocyanato)methyl]benzene is sourced from PubChem (CID 105448734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).