ethyl 3-(trifluoromethyl)heptanoate

C10H17F3O2 — CID 19890429

IUPACethyl 3-(trifluoromethyl)heptanoate
SMILESCCCCC(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-3-5-6-8(10(11,12)13)7-9(14)15-4-2/h8H,3-7H2,1-2H3
InChIKeyHDANZYDCFGRDHZ-UHFFFAOYSA-N
MW226.24 g/mol
LogP3.31
Rot. Bonds6

About ethyl 3-(trifluoromethyl)heptanoate

ethyl 3-(trifluoromethyl)heptanoate (PubChem CID 19890429) has the molecular formula C10H17F3O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is ethyl 3-(trifluoromethyl)heptanoate.

Molecular Properties

Compound Nameethyl 3-(trifluoromethyl)heptanoate
PubChem CID19890429
Molecular FormulaC10H17F3O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Nameethyl 3-(trifluoromethyl)heptanoate
SMILESCCCCC(CC(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-3-5-6-8(10(11,12)13)7-9(14)15-4-2/h8H,3-7H2,1-2H3
InChIKeyHDANZYDCFGRDHZ-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
ethyl 3-butylnonanoate
CID 131636821
ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
CID 96565618
ethyl 3-(1-hydroxyethyl)heptanoate
CID 154713788
4,8-bis(trifluoromethyl)undecan-6-one
CID 174927526
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
ethyl 3-(ethylamino)heptanoate
CID 65233712
(1-ethoxy-1-oxoheptan-3-yl)phosphonic acid
CID 57051398
ethyl 2-carbamoylhexanoate
CID 13444608
diethyl 2-octylbutanedioate
CID 15054026

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(trifluoromethyl)heptanoate?
The IUPAC name of ethyl 3-(trifluoromethyl)heptanoate (CID 19890429) is ethyl 3-(trifluoromethyl)heptanoate.
What is the SMILES notation for ethyl 3-(trifluoromethyl)heptanoate?
The canonical SMILES for ethyl 3-(trifluoromethyl)heptanoate is CCCCC(CC(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3-(trifluoromethyl)heptanoate?
The InChIKey is HDANZYDCFGRDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2/c1-3-5-6-8(10(11,12)13)7-9(14)15-4-2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 3-(trifluoromethyl)heptanoate?
ethyl 3-(trifluoromethyl)heptanoate has a molecular weight of 226.24 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(trifluoromethyl)heptanoate is sourced from PubChem (CID 19890429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).