1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene

C11H9ClF3N3 — CID 122539012

IUPAC1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NC1(c2ccc(C(F)(F)F)cc2Cl)CCC1
InChIInChI=1S/C11H9ClF3N3/c12-9-6-7(11(13,14)15)2-3-8(9)10(17-18-16)4-1-5-10/h2-3,6H,1,4-5H2
InChIKeyKTIPMVAEFGESGN-UHFFFAOYSA-N
MW275.66 g/mol
LogP5.05
Rot. Bonds2

About 1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene

1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene (PubChem CID 122539012) has the molecular formula C11H9ClF3N3 and a molecular weight of 275.66 g/mol. Its IUPAC name is 1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene
PubChem CID122539012
Molecular FormulaC11H9ClF3N3
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NC1(c2ccc(C(F)(F)F)cc2Cl)CCC1
InChIInChI=1S/C11H9ClF3N3/c12-9-6-7(11(13,14)15)2-3-8(9)10(17-18-16)4-1-5-10/h2-3,6H,1,4-5H2
InChIKeyKTIPMVAEFGESGN-UHFFFAOYSA-N
XLogP5.05
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.66
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene (CID 122539012) is 1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene is [N-]=[N+]=NC1(c2ccc(C(F)(F)F)cc2Cl)CCC1.
What is the InChIKey of 1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene?
The InChIKey is KTIPMVAEFGESGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3/c12-9-6-7(11(13,14)15)2-3-8(9)10(17-18-16)4-1-5-10/h2-3,6H,1,4-5H2.
What are the key properties of 1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene?
1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene has a molecular weight of 275.66 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azidocyclobutyl)-2-chloro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 122539012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).