1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene

C13H14FNO — CID 117312308

IUPAC1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
SMILESCC(C)c1cc(C2(N=C=O)CC2)ccc1F
InChIInChI=1S/C13H14FNO/c1-9(2)11-7-10(3-4-12(11)14)13(5-6-13)15-8-16/h3-4,7,9H,5-6H2,1-2H3
InChIKeyMTQMDPRYFVHEMF-UHFFFAOYSA-N
MW219.26 g/mol
LogP3.27
Rot. Bonds3

About 1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene

1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene (PubChem CID 117312308) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
PubChem CID117312308
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
SMILESCC(C)c1cc(C2(N=C=O)CC2)ccc1F
InChIInChI=1S/C13H14FNO/c1-9(2)11-7-10(3-4-12(11)14)13(5-6-13)15-8-16/h3-4,7,9H,5-6H2,1-2H3
InChIKeyMTQMDPRYFVHEMF-UHFFFAOYSA-N
XLogP3.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.27
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-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene 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-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810
2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene
CID 117414213
2-fluoro-5-(1-isocyanatocyclopentyl)aniline
CID 117112640
4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene
CID 117490845
1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene
CID 117407885
2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene
CID 117474514
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117290193
6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole
CID 117355348
4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
CID 117342569
4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene
CID 117455583
1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene
CID 117370879

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene?
The IUPAC name of 1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene (CID 117312308) is 1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene.
What is the SMILES notation for 1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene?
The canonical SMILES for 1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene is CC(C)c1cc(C2(N=C=O)CC2)ccc1F.
What is the InChIKey of 1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene?
The InChIKey is MTQMDPRYFVHEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-9(2)11-7-10(3-4-12(11)14)13(5-6-13)15-8-16/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene?
1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene has a molecular weight of 219.26 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene is sourced from PubChem (CID 117312308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).