6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine

C13H15ClF3N — CID 58105082

IUPAC6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine
SMILES[H]/N=C(\C)C(CCCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15ClF3N/c1-9(18)10(6-4-8-14)11-5-2-3-7-12(11)13(15,16)17/h2-3,5,7,10,18H,4,6,8H2,1H3/b18-9+
InChIKeyHUKJJIUHQDOXJR-GIJQJNRQSA-N
MW277.72 g/mol
LogP4.85
Rot. Bonds5

About 6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine

6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine (PubChem CID 58105082) has the molecular formula C13H15ClF3N and a molecular weight of 277.72 g/mol. Its IUPAC name is 6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine.

Molecular Properties

Compound Name6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine
PubChem CID58105082
Molecular FormulaC13H15ClF3N
Molecular Weight277.72 g/mol
Exact Mass277.08
IUPAC Name6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine
SMILES[H]/N=C(\C)C(CCCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15ClF3N/c1-9(18)10(6-4-8-14)11-5-2-3-7-12(11)13(15,16)17/h2-3,5,7,10,18H,4,6,8H2,1H3/b18-9+
InChIKeyHUKJJIUHQDOXJR-GIJQJNRQSA-N
XLogP4.85
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine?
The IUPAC name of 6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine (CID 58105082) is 6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine.
What is the SMILES notation for 6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine?
The canonical SMILES for 6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine is [H]/N=C(\C)C(CCCCl)c1ccccc1C(F)(F)F.
What is the InChIKey of 6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine?
The InChIKey is HUKJJIUHQDOXJR-GIJQJNRQSA-N. The full InChI is InChI=1S/C13H15ClF3N/c1-9(18)10(6-4-8-14)11-5-2-3-7-12(11)13(15,16)17/h2-3,5,7,10,18H,4,6,8H2,1H3/b18-9+.
What are the key properties of 6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine?
6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine has a molecular weight of 277.72 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(trifluoromethyl)phenyl]hexan-2-imine is sourced from PubChem (CID 58105082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).