methyl 4,4-difluoro-6-methylheptanoate

C9H16F2O2 — CID 59459061

IUPACmethyl 4,4-difluoro-6-methylheptanoate
SMILESCOC(=O)CCC(F)(F)CC(C)C
InChIInChI=1S/C9H16F2O2/c1-7(2)6-9(10,11)5-4-8(12)13-3/h7H,4-6H2,1-3H3
InChIKeyVZJHPNYYVIOBTH-UHFFFAOYSA-N
MW194.22 g/mol
LogP2.62
Rot. Bonds5

About methyl 4,4-difluoro-6-methylheptanoate

methyl 4,4-difluoro-6-methylheptanoate (PubChem CID 59459061) has the molecular formula C9H16F2O2 and a molecular weight of 194.22 g/mol. Its IUPAC name is methyl 4,4-difluoro-6-methylheptanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-6-methylheptanoate
PubChem CID59459061
Molecular FormulaC9H16F2O2
Molecular Weight194.22 g/mol
Exact Mass194.11
IUPAC Namemethyl 4,4-difluoro-6-methylheptanoate
SMILESCOC(=O)CCC(F)(F)CC(C)C
InChIInChI=1S/C9H16F2O2/c1-7(2)6-9(10,11)5-4-8(12)13-3/h7H,4-6H2,1-3H3
InChIKeyVZJHPNYYVIOBTH-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl 3,4,4-trimethylheptanedioate
CID 121007817
methyl 3-(1,1,1-trifluoropropan-2-yloxy)propanoate
CID 66275187
methyl 5,5,5-trifluoro-4-methylpentanoate
CID 154460395
methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate
CID 168861748
2-amino-2-(1-hydroxyethyl)-5-methoxy-5-oxopentanoic acid
CID 54109371
methyl 5-(dimethylamino)-4,4-difluoro-5-oxopentanoate
CID 10822287
methyl 3-(trifluoromethylsulfonyl)propanoate
CID 122163754
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110
methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate
CID 51342036
methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 102062040
dimethyl 4-nitro-4-propan-2-ylheptanedioate
CID 121016215
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-6-methylheptanoate?
The IUPAC name of methyl 4,4-difluoro-6-methylheptanoate (CID 59459061) is methyl 4,4-difluoro-6-methylheptanoate.
What is the SMILES notation for methyl 4,4-difluoro-6-methylheptanoate?
The canonical SMILES for methyl 4,4-difluoro-6-methylheptanoate is COC(=O)CCC(F)(F)CC(C)C.
What is the InChIKey of methyl 4,4-difluoro-6-methylheptanoate?
The InChIKey is VZJHPNYYVIOBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2/c1-7(2)6-9(10,11)5-4-8(12)13-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 4,4-difluoro-6-methylheptanoate?
methyl 4,4-difluoro-6-methylheptanoate has a molecular weight of 194.22 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-6-methylheptanoate is sourced from PubChem (CID 59459061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).