3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine

C13H15ClF3N — CID 102708804

IUPAC3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccncc1C1CCCCCC1Cl
InChIInChI=1S/C13H15ClF3N/c14-12-5-3-1-2-4-9(12)10-8-18-7-6-11(10)13(15,16)17/h6-9,12H,1-5H2
InChIKeyJAKJBNVZQCOFQW-UHFFFAOYSA-N
MW277.72 g/mol
LogP4.76
Rot. Bonds1

About 3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine

3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine (PubChem CID 102708804) has the molecular formula C13H15ClF3N and a molecular weight of 277.72 g/mol. Its IUPAC name is 3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine
PubChem CID102708804
Molecular FormulaC13H15ClF3N
Molecular Weight277.72 g/mol
Exact Mass277.08
IUPAC Name3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccncc1C1CCCCCC1Cl
InChIInChI=1S/C13H15ClF3N/c14-12-5-3-1-2-4-9(12)10-8-18-7-6-11(10)13(15,16)17/h6-9,12H,1-5H2
InChIKeyJAKJBNVZQCOFQW-UHFFFAOYSA-N
XLogP4.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(trifluoromethyl)-3-pyridinyl]cycloheptyl]methanamine
CID 102709208
3-piperidin-2-yl-4-(trifluoromethyl)pyridine
CID 103692989
N-propyl-2-[4-(trifluoromethyl)-3-pyridinyl]cyclopentan-1-amine
CID 102708824
2-methyl-3-[4-(trifluoromethyl)-3-pyridinyl]cyclopentan-1-one
CID 102708865
3-(3,3-difluorocyclopentyl)-4-(trifluoromethyl)pyridine
CID 174946323
dicyclopropyl-[4-(trifluoromethyl)-3-pyridinyl]methanol
CID 112743417
N-methyl-1-[4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methanamine
CID 102709252
3-cyclopentyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-amine
CID 102709687
[cycloheptyl-[4-(trifluoromethyl)-3-pyridinyl]methyl]hydrazine
CID 102710352
1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane
CID 63510947
2-cyclobutyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 103168174
N'-(cyclohexanecarbonyl)-4-(trifluoromethyl)pyridine-3-carbohydrazide
CID 5078683

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine?
The IUPAC name of 3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine (CID 102708804) is 3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine?
The canonical SMILES for 3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine is FC(F)(F)c1ccncc1C1CCCCCC1Cl.
What is the InChIKey of 3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine?
The InChIKey is JAKJBNVZQCOFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N/c14-12-5-3-1-2-4-9(12)10-8-18-7-6-11(10)13(15,16)17/h6-9,12H,1-5H2.
What are the key properties of 3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine?
3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine has a molecular weight of 277.72 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorocycloheptyl)-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 102708804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).