1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene

C14H15ClFNO — CID 117422868

IUPAC1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Cl)c(F)c(C2(N=C=O)CCC2)c1
InChIInChI=1S/C14H15ClFNO/c1-9(2)10-6-11(13(16)12(15)7-10)14(17-8-18)4-3-5-14/h6-7,9H,3-5H2,1-2H3
InChIKeyDTMZFFAOPIOBLC-UHFFFAOYSA-N
MW267.73 g/mol
LogP4.32
Rot. Bonds3

About 1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene

1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene (PubChem CID 117422868) has the molecular formula C14H15ClFNO and a molecular weight of 267.73 g/mol. Its IUPAC name is 1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene
PubChem CID117422868
Molecular FormulaC14H15ClFNO
Molecular Weight267.73 g/mol
Exact Mass267.08
IUPAC Name1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Cl)c(F)c(C2(N=C=O)CCC2)c1
InChIInChI=1S/C14H15ClFNO/c1-9(2)10-6-11(13(16)12(15)7-10)14(17-8-18)4-3-5-14/h6-7,9H,3-5H2,1-2H3
InChIKeyDTMZFFAOPIOBLC-UHFFFAOYSA-N
XLogP4.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.73
LogP ≤ 54.32
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-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene
CID 117397408
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene
CID 117370879
8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 117492691
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
CID 117426441
4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol
CID 117315380
4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol
CID 117431843
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene?
The IUPAC name of 1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene (CID 117422868) is 1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene is CC(C)c1cc(Cl)c(F)c(C2(N=C=O)CCC2)c1.
What is the InChIKey of 1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene?
The InChIKey is DTMZFFAOPIOBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO/c1-9(2)10-6-11(13(16)12(15)7-10)14(17-8-18)4-3-5-14/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene?
1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene has a molecular weight of 267.73 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene is sourced from PubChem (CID 117422868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).