4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid

C14H18F3NO2 — CID 166460992

IUPAC4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid
SMILESCCN(CCc1ccc(C(=O)O)cc1)CCC(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-2-18(10-8-14(15,16)17)9-7-11-3-5-12(6-4-11)13(19)20/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyLDEAFRDLRDPHIW-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.20
Rot. Bonds7

About 4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid

4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid (PubChem CID 166460992) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid
PubChem CID166460992
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid
SMILESCCN(CCc1ccc(C(=O)O)cc1)CCC(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-2-18(10-8-14(15,16)17)9-7-11-3-5-12(6-4-11)13(19)20/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyLDEAFRDLRDPHIW-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid
CID 167283540
ethane;4-propylbenzoic acid
CID 91047964
4-[2-[ethyl(1,3-oxazol-2-ylmethyl)amino]ethyl]benzoic acid
CID 167283900
4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid
CID 167283550
N,N-diethylethanamine;4-fluorobenzoic acid
CID 71324122
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid
CID 63227545
4-[2-[ethyl(oxetan-3-yl)amino]ethyl]benzoic acid
CID 167283539
N,N-diethylethanamine;4-iodobenzoic acid
CID 71324124
4-butylbenzoic acid;zinc
CID 175174767
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
CID 69445910
CID 69445910

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid (CID 166460992) is 4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid is CCN(CCc1ccc(C(=O)O)cc1)CCC(F)(F)F.
What is the InChIKey of 4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid?
The InChIKey is LDEAFRDLRDPHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-2-18(10-8-14(15,16)17)9-7-11-3-5-12(6-4-11)13(19)20/h3-6H,2,7-10H2,1H3,(H,19,20).
What are the key properties of 4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid?
4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid has a molecular weight of 289.30 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 166460992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).