2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene

C11H8ClF2NO — CID 117361036

IUPAC2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccc(F)c(Cl)c2F)CCC1
InChIInChI=1S/C11H8ClF2NO/c12-9-8(13)3-2-7(10(9)14)11(15-6-16)4-1-5-11/h2-3H,1,4-5H2
InChIKeyLNEHQCVFBFFBLK-UHFFFAOYSA-N
MW243.64 g/mol
LogP3.33
Rot. Bonds2

About 2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene

2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene (PubChem CID 117361036) has the molecular formula C11H8ClF2NO and a molecular weight of 243.64 g/mol. Its IUPAC name is 2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
PubChem CID117361036
Molecular FormulaC11H8ClF2NO
Molecular Weight243.64 g/mol
Exact Mass243.03
IUPAC Name2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2ccc(F)c(Cl)c2F)CCC1
InChIInChI=1S/C11H8ClF2NO/c12-9-8(13)3-2-7(10(9)14)11(15-6-16)4-1-5-11/h2-3H,1,4-5H2
InChIKeyLNEHQCVFBFFBLK-UHFFFAOYSA-N
XLogP3.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.64
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-Chloro-4-(2-isocyanatopropan-2-yl)benzene
CID 13118323
2-Chloro-1-fluoro-4-(isocyanatomethyl)benzene
CID 63109957
1-Chloro-2-fluoro-3-(isocyanatomethyl)benzene
CID 59778674
1-(3-Chloro-2-fluorophenyl)cyclobutanamine
CID 79005003
1-(5-Chloro-2-fluorophenyl)cyclobutan-1-amine
CID 83412501
2-(3-Chloro-2,4-difluorophenyl)propan-2-amine
CID 84778858
1-(3-Chloro-4-fluorophenyl)cyclobutanamine
CID 117288899
2-chloro-1-fluoro-4-[(1R)-1-isocyanatopropyl]benzene
CID 139402781
2-Chloro-1-fluoro-4-(1-isocyanatopropyl)benzene
CID 156496870
1-Fluoro-4-(1-isocyanatocyclobutyl)benzene
CID 72213770
1-Fluoro-3-(1-isocyanatocyclobutyl)benzene
CID 72213774
1-Chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82078138

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene (CID 117361036) is 2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2ccc(F)c(Cl)c2F)CCC1.
What is the InChIKey of 2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene?
The InChIKey is LNEHQCVFBFFBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2NO/c12-9-8(13)3-2-7(10(9)14)11(15-6-16)4-1-5-11/h2-3H,1,4-5H2.
What are the key properties of 2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene?
2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene has a molecular weight of 243.64 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-difluoro-4-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117361036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).