4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid

C13H16F3NO3 — CID 64605960

IUPAC4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid
SMILESCOCCC(C)Nc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-8(5-6-20-2)17-9-3-4-10(12(18)19)11(7-9)13(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3,(H,18,19)
InChIKeySSFXKZVMECXBDC-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.24
Rot. Bonds6

About 4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid

4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 64605960) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID64605960
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid
SMILESCOCCC(C)Nc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-8(5-6-20-2)17-9-3-4-10(12(18)19)11(7-9)13(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3,(H,18,19)
InChIKeySSFXKZVMECXBDC-UHFFFAOYSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 106162705
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 79245507
4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138605
5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid
CID 82950080
4-(4-methoxybutan-2-ylamino)pyridine-2-carboxylic acid
CID 64606104
4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid
CID 106232974
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
4-ethyl-3-fluoro-N-(4-methoxybutan-2-yl)aniline
CID 115760953
2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 107282258
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid
CID 79361520
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid (CID 64605960) is 4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid is COCCC(C)Nc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is SSFXKZVMECXBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-8(5-6-20-2)17-9-3-4-10(12(18)19)11(7-9)13(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid?
4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 291.27 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 64605960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).