7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid

C13H18F9NO2 — CID 59928030

IUPAC7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid
SMILESCN(C)C(CCCCCC(=O)O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F9NO2/c1-23(2)8(6-4-3-5-7-9(24)25)10(11(14,15)16,12(17,18)19)13(20,21)22/h8H,3-7H2,1-2H3,(H,24,25)
InChIKeyFUDBNBKHYASSDM-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.62
Rot. Bonds8

About 7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid

7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid (PubChem CID 59928030) has the molecular formula C13H18F9NO2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid.

Molecular Properties

Compound Name7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid
PubChem CID59928030
Molecular FormulaC13H18F9NO2
Molecular Weight391.27 g/mol
Exact Mass391.12
IUPAC Name7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid
SMILESCN(C)C(CCCCCC(=O)O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F9NO2/c1-23(2)8(6-4-3-5-7-9(24)25)10(11(14,15)16,12(17,18)19)13(20,21)22/h8H,3-7H2,1-2H3,(H,24,25)
InChIKeyFUDBNBKHYASSDM-UHFFFAOYSA-N
XLogP4.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

12-[Bis(trifluoromethyl)amino]dodecanoic acid
CID 59366543
8-(Dimethylamino)-9,9,9-trifluoro-8-(trifluoromethyl)nonanoic acid
CID 59927994
6-[Bis(trifluoromethyl)amino]-6-cyclohexylhexanoic acid
CID 59927998
13-[Bis(trifluoromethyl)amino]tridecanoic acid
CID 87512295
7-[Bis(trifluoromethyl)amino]-2,2,4,4-tetramethylheptanoic acid
CID 149564658
2-[(Dibutylamino)methyl]-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoic acid
CID 20831794
2-[Methyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
CID 55145942
1-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 62271025
2-[Propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
CID 63066945
2-[Ethyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
CID 63067963
2-[Propyl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
CID 63068319
2-[Methyl(3,3,3-trifluoropropyl)amino]cycloheptane-1-carboxylic acid
CID 65545297

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid?
The IUPAC name of 7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid (CID 59928030) is 7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid.
What is the SMILES notation for 7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid?
The canonical SMILES for 7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid is CN(C)C(CCCCCC(=O)O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid?
The InChIKey is FUDBNBKHYASSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F9NO2/c1-23(2)8(6-4-3-5-7-9(24)25)10(11(14,15)16,12(17,18)19)13(20,21)22/h8H,3-7H2,1-2H3,(H,24,25).
What are the key properties of 7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid?
7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid has a molecular weight of 391.27 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid is sourced from PubChem (CID 59928030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).