3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone

C32H53F4NO — CID 144510692

IUPAC3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone
SMILESCC(=O)C12CCCC1CC(C)C2.CCCC(C)C(CC)C(C)F.CCCc1ncc(C(F)(F)F)cc1CC
InChIInChI=1S/C11H14F3N.C11H18O.C10H21F/c1-3-5-10-8(4-2)6-9(7-15-10)11(12,13)14;1-8-6-10-4-3-5-11(10,7-8)9(2)12;1-5-7-8(3)10(6-2)9(4)11/h6-7H,3-5H2,1-2H3;8,10H,3-7H2,1-2H3;8-10H,5-7H2,1-4H3
InChIKeyOCNAZFLNMJFZNR-UHFFFAOYSA-N
MW543.77 g/mol
LogP10.21
Rot. Bonds9

About 3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone

3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone (PubChem CID 144510692) has the molecular formula C32H53F4NO and a molecular weight of 543.77 g/mol. Its IUPAC name is 3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone.

Molecular Properties

Compound Name3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone
PubChem CID144510692
Molecular FormulaC32H53F4NO
Molecular Weight543.77 g/mol
Exact Mass543.41
IUPAC Name3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone
SMILESCC(=O)C12CCCC1CC(C)C2.CCCC(C)C(CC)C(C)F.CCCc1ncc(C(F)(F)F)cc1CC
InChIInChI=1S/C11H14F3N.C11H18O.C10H21F/c1-3-5-10-8(4-2)6-9(7-15-10)11(12,13)14;1-8-6-10-4-3-5-11(10,7-8)9(2)12;1-5-7-8(3)10(6-2)9(4)11/h6-7H,3-5H2,1-2H3;8,10H,3-7H2,1-2H3;8-10H,5-7H2,1-4H3
InChIKeyOCNAZFLNMJFZNR-UHFFFAOYSA-N
XLogP10.21
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.77
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone?
The IUPAC name of 3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone (CID 144510692) is 3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone.
What is the SMILES notation for 3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone?
The canonical SMILES for 3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone is CC(=O)C12CCCC1CC(C)C2.CCCC(C)C(CC)C(C)F.CCCc1ncc(C(F)(F)F)cc1CC.
What is the InChIKey of 3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone?
The InChIKey is OCNAZFLNMJFZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N.C11H18O.C10H21F/c1-3-5-10-8(4-2)6-9(7-15-10)11(12,13)14;1-8-6-10-4-3-5-11(10,7-8)9(2)12;1-5-7-8(3)10(6-2)9(4)11/h6-7H,3-5H2,1-2H3;8,10H,3-7H2,1-2H3;8-10H,5-7H2,1-4H3.
What are the key properties of 3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone?
3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone has a molecular weight of 543.77 g/mol, XLogP of 10.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-fluoro-4-methylheptane;3-ethyl-2-propyl-5-(trifluoromethyl)pyridine;1-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)ethanone is sourced from PubChem (CID 144510692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).