1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene

C10H9ClF3N3 — CID 122549956

IUPAC1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene
SMILESCC(C)(N=[N+]=[N-])c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H9ClF3N3/c1-9(2,16-17-15)7-4-3-6(5-8(7)11)10(12,13)14/h3-5H,1-2H3
InChIKeyWTPXHPXOVQZFHS-UHFFFAOYSA-N
MW263.65 g/mol
LogP4.90
Rot. Bonds2

About 1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene

1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene (PubChem CID 122549956) has the molecular formula C10H9ClF3N3 and a molecular weight of 263.65 g/mol. Its IUPAC name is 1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene
PubChem CID122549956
Molecular FormulaC10H9ClF3N3
Molecular Weight263.65 g/mol
Exact Mass263.04
IUPAC Name1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene
SMILESCC(C)(N=[N+]=[N-])c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H9ClF3N3/c1-9(2,16-17-15)7-4-3-6(5-8(7)11)10(12,13)14/h3-5H,1-2H3
InChIKeyWTPXHPXOVQZFHS-UHFFFAOYSA-N
XLogP4.90
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.65
LogP ≤ 54.90
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-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene (CID 122549956) is 1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene is CC(C)(N=[N+]=[N-])c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene?
The InChIKey is WTPXHPXOVQZFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3/c1-9(2,16-17-15)7-4-3-6(5-8(7)11)10(12,13)14/h3-5H,1-2H3.
What are the key properties of 1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene?
1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene has a molecular weight of 263.65 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidopropan-2-yl)-2-chloro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 122549956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).