(7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one

C20H30F2O — CID 155720810

IUPAC(7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one
SMILESCCC[C@H](C)CCCC(=O)CCc1ccccc1C(F)(F)CC
InChIInChI=1S/C20H30F2O/c1-4-9-16(3)10-8-12-18(23)15-14-17-11-6-7-13-19(17)20(21,22)5-2/h6-7,11,13,16H,4-5,8-10,12,14-15H2,1-3H3/t16-/m0/s1
InChIKeyWEHIKDFJQUPCAE-INIZCTEOSA-N
MW324.46 g/mol
LogP6.30
Rot. Bonds11

About (7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one

(7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one (PubChem CID 155720810) has the molecular formula C20H30F2O and a molecular weight of 324.46 g/mol. Its IUPAC name is (7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one.

Molecular Properties

Compound Name(7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one
PubChem CID155720810
Molecular FormulaC20H30F2O
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one
SMILESCCC[C@H](C)CCCC(=O)CCc1ccccc1C(F)(F)CC
InChIInChI=1S/C20H30F2O/c1-4-9-16(3)10-8-12-18(23)15-14-17-11-6-7-13-19(17)20(21,22)5-2/h6-7,11,13,16H,4-5,8-10,12,14-15H2,1-3H3/t16-/m0/s1
InChIKeyWEHIKDFJQUPCAE-INIZCTEOSA-N
XLogP6.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 134444752
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Frequently Asked Questions

What is the IUPAC name of (7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one?
The IUPAC name of (7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one (CID 155720810) is (7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one.
What is the SMILES notation for (7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one?
The canonical SMILES for (7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one is CCC[C@H](C)CCCC(=O)CCc1ccccc1C(F)(F)CC.
What is the InChIKey of (7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one?
The InChIKey is WEHIKDFJQUPCAE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30F2O/c1-4-9-16(3)10-8-12-18(23)15-14-17-11-6-7-13-19(17)20(21,22)5-2/h6-7,11,13,16H,4-5,8-10,12,14-15H2,1-3H3/t16-/m0/s1.
What are the key properties of (7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one?
(7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one has a molecular weight of 324.46 g/mol, XLogP of 6.30, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-[2-(1,1-difluoropropyl)phenyl]-7-methyldecan-3-one is sourced from PubChem (CID 155720810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).