6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one

C17H32FNO — CID 171524109

IUPAC6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one
SMILESCCC1CCC(NCC(C)CCC(C)=O)CC(C)(F)C1
InChIInChI=1S/C17H32FNO/c1-5-15-8-9-16(11-17(4,18)10-15)19-12-13(2)6-7-14(3)20/h13,15-16,19H,5-12H2,1-4H3
InChIKeyZIFVLLWOFYVHTI-UHFFFAOYSA-N
MW285.45 g/mol
LogP4.28
Rot. Bonds7

About 6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one

6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one (PubChem CID 171524109) has the molecular formula C17H32FNO and a molecular weight of 285.45 g/mol. Its IUPAC name is 6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one.

Molecular Properties

Compound Name6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one
PubChem CID171524109
Molecular FormulaC17H32FNO
Molecular Weight285.45 g/mol
Exact Mass285.25
IUPAC Name6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one
SMILESCCC1CCC(NCC(C)CCC(C)=O)CC(C)(F)C1
InChIInChI=1S/C17H32FNO/c1-5-15-8-9-16(11-17(4,18)10-15)19-12-13(2)6-7-14(3)20/h13,15-16,19H,5-12H2,1-4H3
InChIKeyZIFVLLWOFYVHTI-UHFFFAOYSA-N
XLogP4.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one?
The IUPAC name of 6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one (CID 171524109) is 6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one.
What is the SMILES notation for 6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one?
The canonical SMILES for 6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one is CCC1CCC(NCC(C)CCC(C)=O)CC(C)(F)C1.
What is the InChIKey of 6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one?
The InChIKey is ZIFVLLWOFYVHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32FNO/c1-5-15-8-9-16(11-17(4,18)10-15)19-12-13(2)6-7-14(3)20/h13,15-16,19H,5-12H2,1-4H3.
What are the key properties of 6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one?
6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one has a molecular weight of 285.45 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one is sourced from PubChem (CID 171524109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).