4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene

C10H10FNO3 — CID 105464731

IUPAC4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(C(F)N=C=O)cc1OC
InChIInChI=1S/C10H10FNO3/c1-14-8-4-3-7(5-9(8)15-2)10(11)12-6-13/h3-5,10H,1-2H3
InChIKeyHOYFQZMHUKCQCN-UHFFFAOYSA-N
MW211.19 g/mol
LogP2.01
Rot. Bonds4

About 4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene

4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene (PubChem CID 105464731) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is 4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene
PubChem CID105464731
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(C(F)N=C=O)cc1OC
InChIInChI=1S/C10H10FNO3/c1-14-8-4-3-7(5-9(8)15-2)10(11)12-6-13/h3-5,10H,1-2H3
InChIKeyHOYFQZMHUKCQCN-UHFFFAOYSA-N
XLogP2.01
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 28973213
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
1-[fluoro(isocyanato)methyl]-4-methylsulfanylbenzene
CID 105450595
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
1,2,2-tris(3,4-dimethoxyphenyl)ethanamine
CID 11396841
1,2-dimethoxy-4-(3-methylbutan-2-yl)benzene
CID 23378350
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid
CID 117331891
(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171162207
2-cyclopropyl-1-(3,4-dimethoxyphenyl)propan-1-amine
CID 83155157
N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine
CID 150979682
(2R,3R)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171160776

Frequently Asked Questions

What is the IUPAC name of 4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene?
The IUPAC name of 4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene (CID 105464731) is 4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene.
What is the SMILES notation for 4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene?
The canonical SMILES for 4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene is COc1ccc(C(F)N=C=O)cc1OC.
What is the InChIKey of 4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene?
The InChIKey is HOYFQZMHUKCQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3/c1-14-8-4-3-7(5-9(8)15-2)10(11)12-6-13/h3-5,10H,1-2H3.
What are the key properties of 4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene?
4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene has a molecular weight of 211.19 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro(isocyanato)methyl]-1,2-dimethoxybenzene is sourced from PubChem (CID 105464731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).