2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid

C14H18F3NO3 — CID 62702861

IUPAC2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCCN(c1ccc(C(F)(F)F)cc1C(=O)O)C(C)COC
InChIInChI=1S/C14H18F3NO3/c1-4-18(9(2)8-21-3)12-6-5-10(14(15,16)17)7-11(12)13(19)20/h5-7,9H,4,8H2,1-3H3,(H,19,20)
InChIKeyISGZHCWZMMHNJK-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.26
Rot. Bonds6

About 2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid

2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 62702861) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
PubChem CID62702861
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCCN(c1ccc(C(F)(F)F)cc1C(=O)O)C(C)COC
InChIInChI=1S/C14H18F3NO3/c1-4-18(9(2)8-21-3)12-6-5-10(14(15,16)17)7-11(12)13(19)20/h5-7,9H,4,8H2,1-3H3,(H,19,20)
InChIKeyISGZHCWZMMHNJK-UHFFFAOYSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 63514147
2-(2-methoxyethylsulfanyl)-5-(trifluoromethyl)benzoic acid
CID 62700951
2-[cyclopropylmethyl(ethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63940124
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-amino-4-[ethyl(1-methoxypropan-2-yl)amino]benzoic acid
CID 104500467
2-[2-methoxyethyl(propan-2-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 82939570
2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid
CID 104560463
2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 55000117
2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510340
1-[2-[ethyl(1-methoxypropan-2-yl)amino]-5-fluorophenyl]ethanol
CID 55010825
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid
CID 100520412
2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63514861

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid (CID 62702861) is 2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid is CCN(c1ccc(C(F)(F)F)cc1C(=O)O)C(C)COC.
What is the InChIKey of 2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is ISGZHCWZMMHNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-4-18(9(2)8-21-3)12-6-5-10(14(15,16)17)7-11(12)13(19)20/h5-7,9H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid?
2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 305.30 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1-methoxypropan-2-yl)amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62702861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).