(1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone

C15H18F3NO2 — CID 102707746

IUPAC(1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOC1(C(=O)c2cnccc2C(F)(F)F)CCCCCC1
InChIInChI=1S/C15H18F3NO2/c1-21-14(7-4-2-3-5-8-14)13(20)11-10-19-9-6-12(11)15(16,17)18/h6,9-10H,2-5,7-8H2,1H3
InChIKeyATTMVJZDEZKKNM-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.02
Rot. Bonds3

About (1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone

(1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 102707746) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is (1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID102707746
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name(1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOC1(C(=O)c2cnccc2C(F)(F)F)CCCCCC1
InChIInChI=1S/C15H18F3NO2/c1-21-14(7-4-2-3-5-8-14)13(20)11-10-19-9-6-12(11)15(16,17)18/h6,9-10H,2-5,7-8H2,1H3
InChIKeyATTMVJZDEZKKNM-UHFFFAOYSA-N
XLogP4.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of (1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 102707746) is (1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for (1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for (1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone is COC1(C(=O)c2cnccc2C(F)(F)F)CCCCCC1.
What is the InChIKey of (1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is ATTMVJZDEZKKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-21-14(7-4-2-3-5-8-14)13(20)11-10-19-9-6-12(11)15(16,17)18/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of (1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone?
(1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 301.31 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxycycloheptyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 102707746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).