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

C10H7ClFNO — CID 117302221

IUPAC1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C10H7ClFNO/c11-8-2-1-7(5-9(8)12)10(3-4-10)13-6-14/h1-2,5H,3-4H2
InChIKeyBKBGQYSDIPZXAZ-UHFFFAOYSA-N
MW211.62 g/mol
LogP2.80
Rot. Bonds2

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

1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene (PubChem CID 117302221) has the molecular formula C10H7ClFNO and a molecular weight of 211.62 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene
PubChem CID117302221
Molecular FormulaC10H7ClFNO
Molecular Weight211.62 g/mol
Exact Mass211.02
IUPAC Name1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C10H7ClFNO/c11-8-2-1-7(5-9(8)12)10(3-4-10)13-6-14/h1-2,5H,3-4H2
InChIKeyBKBGQYSDIPZXAZ-UHFFFAOYSA-N
XLogP2.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.62
LogP ≤ 52.80
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'}

Analyze 1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)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-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
2-Chloro-4-fluoro-1-(isocyanatomethyl)benzene
CID 117280282
2-Chloro-1-fluoro-4-(isocyanatomethyl)benzene
CID 63109957
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
Cyclopropanamine, 1-(4-chlorophenyl)-2-fluoro-, (1S,2R)-
CID 11355902
Cyclopropanamine, 1-(4-chlorophenyl)-2-fluoro-, (1S,2S)-
CID 11469496
1-Chloro-3-fluoro-2-(isocyanatomethyl)benzene
CID 20525627

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene (CID 117302221) is 1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene?
The InChIKey is BKBGQYSDIPZXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO/c11-8-2-1-7(5-9(8)12)10(3-4-10)13-6-14/h1-2,5H,3-4H2.
What are the key properties of 1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene?
1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene has a molecular weight of 211.62 g/mol, XLogP of 2.80, 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-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117302221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).