1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene

C10H9F2NO — CID 117286606

IUPAC1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene
SMILESCC(F)(F)c1ccccc1CN=C=O
InChIInChI=1S/C10H9F2NO/c1-10(11,12)9-5-3-2-4-8(9)6-13-7-14/h2-5H,6H2,1H3
InChIKeyUZXRVBWQEYYJJN-UHFFFAOYSA-N
MW197.18 g/mol
LogP2.63
Rot. Bonds3

About 1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene

1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene (PubChem CID 117286606) has the molecular formula C10H9F2NO and a molecular weight of 197.18 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene
PubChem CID117286606
Molecular FormulaC10H9F2NO
Molecular Weight197.18 g/mol
Exact Mass197.07
IUPAC Name1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene
SMILESCC(F)(F)c1ccccc1CN=C=O
InChIInChI=1S/C10H9F2NO/c1-10(11,12)9-5-3-2-4-8(9)6-13-7-14/h2-5H,6H2,1H3
InChIKeyUZXRVBWQEYYJJN-UHFFFAOYSA-N
XLogP2.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 52.63
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-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
CID 117326264
2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol
CID 117114738
2-(isocyanatomethyl)phenol
CID 89330095
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene
CID 117311684
1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
CID 23503935
1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene
CID 105450437
1,2-bis(isocyanatomethyl)benzene;butan-1-ol
CID 162082726
5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117364180
2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene
CID 117327615
1,2-bis(2-isocyanatopropan-2-yl)benzene;propane
CID 161448729
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene?
The IUPAC name of 1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene (CID 117286606) is 1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene?
The canonical SMILES for 1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene is CC(F)(F)c1ccccc1CN=C=O.
What is the InChIKey of 1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene?
The InChIKey is UZXRVBWQEYYJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO/c1-10(11,12)9-5-3-2-4-8(9)6-13-7-14/h2-5H,6H2,1H3.
What are the key properties of 1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene?
1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene has a molecular weight of 197.18 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene is sourced from PubChem (CID 117286606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).