3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid

C18H18F3NO2 — CID 70560036

IUPAC3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid
SMILESCc1ccc(N(C)c2cccc(C(F)(F)F)c2)c(CCC(=O)O)c1
InChIInChI=1S/C18H18F3NO2/c1-12-6-8-16(13(10-12)7-9-17(23)24)22(2)15-5-3-4-14(11-15)18(19,20)21/h3-6,8,10-11H,7,9H2,1-2H3,(H,23,24)
InChIKeyATZAUOZJMOYEKX-UHFFFAOYSA-N
MW337.34 g/mol
LogP4.80
Rot. Bonds5

About 3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid

3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid (PubChem CID 70560036) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid
PubChem CID70560036
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid
SMILESCc1ccc(N(C)c2cccc(C(F)(F)F)c2)c(CCC(=O)O)c1
InChIInChI=1S/C18H18F3NO2/c1-12-6-8-16(13(10-12)7-9-17(23)24)22(2)15-5-3-4-14(11-15)18(19,20)21/h3-6,8,10-11H,7,9H2,1-2H3,(H,23,24)
InChIKeyATZAUOZJMOYEKX-UHFFFAOYSA-N
XLogP4.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-2-[5-(2-propyl-piperidin-1-yl)-4'-trifluoromethyl-biphenyl-3-yl]-pentanoic acid
CID 25267979
4-Methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid
CID 25267982
2-[3-(3,5-difluoro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25268359
(R)2-[5-(2,5-Bis-trifluoromethyl-phenylamino)-4'-trifluoromethyl-biphenyl-3-yl]-4-methyl-pentanoic acid
CID 57754958
3-[4-[[3-(Trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid
CID 54586984
2-[3-[3-Methyl-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777157
2-[3-[2-Methyl-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777179
8-(Trifluoromethyl)-1H,2H,3H,4H,4AH,5H,6H-pyrido[1,2-A]quinoline-5-carboxylic acid
CID 45955992
3-[4-[Methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid
CID 71517848
7-[4-[[4-(Dimethylamino)phenyl]methyl]phenyl]heptanoic acid
CID 15667439
4-Methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
CID 25267637
2-[1-(4-Propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11682876

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid?
The IUPAC name of 3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid (CID 70560036) is 3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid?
The canonical SMILES for 3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid is Cc1ccc(N(C)c2cccc(C(F)(F)F)c2)c(CCC(=O)O)c1.
What is the InChIKey of 3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid?
The InChIKey is ATZAUOZJMOYEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-12-6-8-16(13(10-12)7-9-17(23)24)22(2)15-5-3-4-14(11-15)18(19,20)21/h3-6,8,10-11H,7,9H2,1-2H3,(H,23,24).
What are the key properties of 3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid?
3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid has a molecular weight of 337.34 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid is sourced from PubChem (CID 70560036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).