1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene

C10H8ClF2NO — CID 84794908

IUPAC1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene
SMILESO=C=NCCC(F)(F)c1ccccc1Cl
InChIInChI=1S/C10H8ClF2NO/c11-9-4-2-1-3-8(9)10(12,13)5-6-14-7-15/h1-4H,5-6H2
InChIKeyBQMDYDAAKTYJQX-UHFFFAOYSA-N
MW231.63 g/mol
LogP3.16
Rot. Bonds4

About 1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene

1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene (PubChem CID 84794908) has the molecular formula C10H8ClF2NO and a molecular weight of 231.63 g/mol. Its IUPAC name is 1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene
PubChem CID84794908
Molecular FormulaC10H8ClF2NO
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene
SMILESO=C=NCCC(F)(F)c1ccccc1Cl
InChIInChI=1S/C10H8ClF2NO/c11-9-4-2-1-3-8(9)10(12,13)5-6-14-7-15/h1-4H,5-6H2
InChIKeyBQMDYDAAKTYJQX-UHFFFAOYSA-N
XLogP3.16
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 53.16
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-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene
CID 84810772
1-chloro-2-(trifluoromethyl)benzene
CID 161495124
1-chloro-2-[(2-chlorophenyl)-difluoromethyl]benzene
CID 22023801
1-chloro-2-(trifluoromethyl)benzene
CID 6921
1-chloro-2-(2-isocyanatopropan-2-yl)benzene
CID 82076084
1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene
CID 117286606
1-[bromo(difluoro)methyl]-2-chlorobenzene
CID 58133508
sodium;1-chloro-2-(trifluoromethyl)benzene;hydride
CID 175454034
3-fluoro-1-isocyanato-3-methylbutane
CID 84762303
2,4-diisocyanatobutan-2-ylbenzene
CID 87906482
1-chloro-2-(trifluoromethyl)benzene thiocyanate
CID 86593094
2-(2-chlorophenyl)-2,2-difluoroacetyl fluoride
CID 118255532

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene?
The IUPAC name of 1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene (CID 84794908) is 1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene.
What is the SMILES notation for 1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene?
The canonical SMILES for 1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene is O=C=NCCC(F)(F)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene?
The InChIKey is BQMDYDAAKTYJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2NO/c11-9-4-2-1-3-8(9)10(12,13)5-6-14-7-15/h1-4H,5-6H2.
What are the key properties of 1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene?
1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene has a molecular weight of 231.63 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene is sourced from PubChem (CID 84794908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).