5-(trifluoromethyl)undecan-6-one

C12H21F3O — CID 14914268

IUPAC5-(trifluoromethyl)undecan-6-one
SMILESCCCCCC(=O)C(CCCC)C(F)(F)F
InChIInChI=1S/C12H21F3O/c1-3-5-7-9-11(16)10(8-6-4-2)12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyXIDOJTMKNBCMII-UHFFFAOYSA-N
MW238.29 g/mol
LogP4.50
Rot. Bonds8

About 5-(trifluoromethyl)undecan-6-one

5-(trifluoromethyl)undecan-6-one (PubChem CID 14914268) has the molecular formula C12H21F3O and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-(trifluoromethyl)undecan-6-one.

Molecular Properties

Compound Name5-(trifluoromethyl)undecan-6-one
PubChem CID14914268
Molecular FormulaC12H21F3O
Molecular Weight238.29 g/mol
Exact Mass238.15
IUPAC Name5-(trifluoromethyl)undecan-6-one
SMILESCCCCCC(=O)C(CCCC)C(F)(F)F
InChIInChI=1S/C12H21F3O/c1-3-5-7-9-11(16)10(8-6-4-2)12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyXIDOJTMKNBCMII-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(trifluoromethyl)hexadecanoyl fluoride
CID 175023315
17-butyltritriacontane-16,18-dione
CID 173360243
5-ethylpentadecan-6-one
CID 114966402
2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid
CID 175767878
N,N-diethyl-2-(trifluoromethyl)decanamide
CID 87943520
butyl 2-(trifluoromethyl)octanoate
CID 87943129
N,N-diethyl-2-(trifluoromethyl)nonanamide
CID 87943381
propyl 2-(trifluoromethyl)nonanoate
CID 87943473
13-pentadecylheptacosane-12,14-dione
CID 141100144
11-propylhenicosane-10,12-dione
CID 57313364
N-pentylsulfanyl-2-(trifluoromethyl)heptanamide
CID 174529612
25-methylnonatetracontane-24,26-dione
CID 173069947

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)undecan-6-one?
The IUPAC name of 5-(trifluoromethyl)undecan-6-one (CID 14914268) is 5-(trifluoromethyl)undecan-6-one.
What is the SMILES notation for 5-(trifluoromethyl)undecan-6-one?
The canonical SMILES for 5-(trifluoromethyl)undecan-6-one is CCCCCC(=O)C(CCCC)C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)undecan-6-one?
The InChIKey is XIDOJTMKNBCMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O/c1-3-5-7-9-11(16)10(8-6-4-2)12(13,14)15/h10H,3-9H2,1-2H3.
What are the key properties of 5-(trifluoromethyl)undecan-6-one?
5-(trifluoromethyl)undecan-6-one has a molecular weight of 238.29 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)undecan-6-one is sourced from PubChem (CID 14914268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).