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

C13H14FNO — CID 117312323

IUPAC4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene
SMILESCCc1ccc(F)c(C2(N=C=O)CCC2)c1
InChIInChI=1S/C13H14FNO/c1-2-10-4-5-12(14)11(8-10)13(15-9-16)6-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyNOBYGWFCGGYVMA-UHFFFAOYSA-N
MW219.26 g/mol
LogP3.10
Rot. Bonds3

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

4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene (PubChem CID 117312323) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene
PubChem CID117312323
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene
SMILESCCc1ccc(F)c(C2(N=C=O)CCC2)c1
InChIInChI=1S/C13H14FNO/c1-2-10-4-5-12(14)11(8-10)13(15-9-16)6-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyNOBYGWFCGGYVMA-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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

4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
[1-(5-ethyl-2-fluorophenyl)cyclobutyl]methanamine
CID 117296578
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol
CID 117418605
4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane
CID 82090489
1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene
CID 117430682
4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene
CID 117387543
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene
CID 117378046

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene (CID 117312323) is 4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene is CCc1ccc(F)c(C2(N=C=O)CCC2)c1.
What is the InChIKey of 4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene?
The InChIKey is NOBYGWFCGGYVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-2-10-4-5-12(14)11(8-10)13(15-9-16)6-3-7-13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene?
4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene has a molecular weight of 219.26 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117312323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).