1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene

C11H8ClF2NO — CID 117361034

IUPAC1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2cc(Cl)c(F)cc2F)CCC1
InChIInChI=1S/C11H8ClF2NO/c12-8-4-7(9(13)5-10(8)14)11(15-6-16)2-1-3-11/h4-5H,1-3H2
InChIKeyGEUKUIGDRPNQHM-UHFFFAOYSA-N
MW243.64 g/mol
LogP3.33
Rot. Bonds2

About 1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene

1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene (PubChem CID 117361034) has the molecular formula C11H8ClF2NO and a molecular weight of 243.64 g/mol. Its IUPAC name is 1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
PubChem CID117361034
Molecular FormulaC11H8ClF2NO
Molecular Weight243.64 g/mol
Exact Mass243.03
IUPAC Name1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2cc(Cl)c(F)cc2F)CCC1
InChIInChI=1S/C11H8ClF2NO/c12-8-4-7(9(13)5-10(8)14)11(15-6-16)2-1-3-11/h4-5H,1-3H2
InChIKeyGEUKUIGDRPNQHM-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_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol
CID 117431843
2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid
CID 117421153
1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene
CID 117422868

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene (CID 117361034) is 1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2cc(Cl)c(F)cc2F)CCC1.
What is the InChIKey of 1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene?
The InChIKey is GEUKUIGDRPNQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2NO/c12-8-4-7(9(13)5-10(8)14)11(15-6-16)2-1-3-11/h4-5H,1-3H2.
What are the key properties of 1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene?
1-chloro-2,4-difluoro-5-(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 1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117361034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).