4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid

C13H14F3NO4 — CID 23511923

IUPAC4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid
SMILESCC(COc1ccc(C(=O)O)cc1)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-8(17(2)12(20)13(14,15)16)7-21-10-5-3-9(4-6-10)11(18)19/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeySFANBYNQUGVWQT-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.17
Rot. Bonds5

About 4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid

4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid (PubChem CID 23511923) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid
PubChem CID23511923
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid
SMILESCC(COc1ccc(C(=O)O)cc1)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-8(17(2)12(20)13(14,15)16)7-21-10-5-3-9(4-6-10)11(18)19/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeySFANBYNQUGVWQT-UHFFFAOYSA-N
XLogP2.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
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4-(fluoromethoxy)benzoic acid
CID 21180271
4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103253450
4-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]benzoic acid
CID 43570292
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
4-(4-methylpentoxy)benzoic acid
CID 22645282
2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone
CID 171367486
2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)propan-2-yl]-N-methylacetamide
CID 10587477
4-[4-[(2R,3R)-2,3-dimethoxybutoxy]phenyl]benzoic acid
CID 70399630

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid?
The IUPAC name of 4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid (CID 23511923) is 4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid?
The canonical SMILES for 4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid is CC(COc1ccc(C(=O)O)cc1)N(C)C(=O)C(F)(F)F.
What is the InChIKey of 4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid?
The InChIKey is SFANBYNQUGVWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-8(17(2)12(20)13(14,15)16)7-21-10-5-3-9(4-6-10)11(18)19/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid?
4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 23511923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).