1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene

C11H9ClFNO — CID 117324356

IUPAC1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccc(Cl)c(F)c2)CCC1
InChIInChI=1S/C11H9ClFNO/c12-9-3-2-8(6-10(9)13)11(14-7-15)4-1-5-11/h2-3,6H,1,4-5H2
InChIKeySELCRQSKVJFWMG-UHFFFAOYSA-N
MW225.65 g/mol
LogP3.19
Rot. Bonds2

About 1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene

1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene (PubChem CID 117324356) has the molecular formula C11H9ClFNO and a molecular weight of 225.65 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene
PubChem CID117324356
Molecular FormulaC11H9ClFNO
Molecular Weight225.65 g/mol
Exact Mass225.04
IUPAC Name1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccc(Cl)c(F)c2)CCC1
InChIInChI=1S/C11H9ClFNO/c12-9-3-2-8(6-10(9)13)11(14-7-15)4-1-5-11/h2-3,6H,1,4-5H2
InChIKeySELCRQSKVJFWMG-UHFFFAOYSA-N
XLogP3.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 53.19
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-Chloro-4-(isocyanatomethyl)benzene
CID 3372379
1-chloro-4-[(1R)-1-isocyanatoethyl]benzene
CID 7018260
(S)-(-)-1-(4-Chlorophenyl)ethyl isocyanate
CID 7018261
1-Chloro-4-(2-isocyanatopropan-2-yl)benzene
CID 13118323
1-(4-Chloro-2-fluorophenyl)cyclohexan-1-amine
CID 80199845
Benzene, 1-chloro-4-(1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)-
CID 12236292
1-Chloro-4-(2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene
CID 85896043
1-Chloro-4-[difluoro(isocyanato)methyl]benzene
CID 14087396
1-(4-Chlorophenyl)cyclobutanamine
CID 22456202
1-(4-Chloro-3-fluorophenyl)cyclopropanamine
CID 55264354
1-(4-Chloro-2-fluorophenyl)cyclopropan-1-amine
CID 55265753
2-(4-Chloro-2-fluorophenyl)propan-2-amine
CID 56973673

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene (CID 117324356) is 1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2ccc(Cl)c(F)c2)CCC1.
What is the InChIKey of 1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene?
The InChIKey is SELCRQSKVJFWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO/c12-9-3-2-8(6-10(9)13)11(14-7-15)4-1-5-11/h2-3,6H,1,4-5H2.
What are the key properties of 1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene?
1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene has a molecular weight of 225.65 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117324356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).