4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid

C12H14F3NO4 — CID 22590154

IUPAC4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(N(CCO)CCO)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4/c13-12(14,15)9-7-8(11(19)20)1-2-10(9)16(3-5-17)4-6-18/h1-2,7,17-18H,3-6H2,(H,19,20)
InChIKeyLOWOQPAIOPQUNV-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.19
Rot. Bonds6

About 4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid

4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid (PubChem CID 22590154) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid
PubChem CID22590154
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(N(CCO)CCO)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4/c13-12(14,15)9-7-8(11(19)20)1-2-10(9)16(3-5-17)4-6-18/h1-2,7,17-18H,3-6H2,(H,19,20)
InChIKeyLOWOQPAIOPQUNV-UHFFFAOYSA-N
XLogP1.19
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-methoxyethyl(prop-2-enyl)amino]-3-(trifluoromethyl)benzoic acid
CID 103339526
4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid
CID 106916147
4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 63212681
2-[4-bromo-N-ethyl-2-(trifluoromethyl)anilino]ethanol
CID 65483629
4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
CID 139971015
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
4-amino-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzamide
CID 62160495
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
5-amino-2-[bis(2-hydroxyethyl)amino]benzoic acid
CID 61235629

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid (CID 22590154) is 4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(N(CCO)CCO)c(C(F)(F)F)c1.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is LOWOQPAIOPQUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4/c13-12(14,15)9-7-8(11(19)20)1-2-10(9)16(3-5-17)4-6-18/h1-2,7,17-18H,3-6H2,(H,19,20).
What are the key properties of 4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid?
4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 293.24 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 22590154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).