1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene

C13H14FNO — CID 117312330

IUPAC1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2cccc(CCF)c2)CCC1
InChIInChI=1S/C13H14FNO/c14-8-5-11-3-1-4-12(9-11)13(15-10-16)6-2-7-13/h1,3-4,9H,2,5-8H2
InChIKeyJATVNZVEHANIHS-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.91
Rot. Bonds4

About 1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene

1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene (PubChem CID 117312330) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
PubChem CID117312330
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2cccc(CCF)c2)CCC1
InChIInChI=1S/C13H14FNO/c14-8-5-11-3-1-4-12(9-11)13(15-10-16)6-2-7-13/h1,3-4,9H,2,5-8H2
InChIKeyJATVNZVEHANIHS-UHFFFAOYSA-N
XLogP2.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.91
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

1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117319194
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene
CID 117113006
1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117346277
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene
CID 117112620
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene
CID 117397159
1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene
CID 84798547
1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol
CID 117112487
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
CID 117426969

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene (CID 117312330) is 1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2cccc(CCF)c2)CCC1.
What is the InChIKey of 1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene?
The InChIKey is JATVNZVEHANIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c14-8-5-11-3-1-4-12(9-11)13(15-10-16)6-2-7-13/h1,3-4,9H,2,5-8H2.
What are the key properties of 1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene?
1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene has a molecular weight of 219.26 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117312330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).