(3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate

C25H25F3N2O2 — CID 13080356

IUPAC(3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1)C(=O)OCc1cccc(Nc2ccccc2)c1
InChIInChI=1S/C25H25F3N2O2/c1-17(2)23(30-21-13-11-19(12-14-21)25(26,27)28)24(31)32-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15,17,23,29-30H,16H2,1-2H3
InChIKeyBHQQPSGPOKWCCR-UHFFFAOYSA-N
MW442.48 g/mol
LogP6.63
Rot. Bonds8

About (3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate

(3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate (PubChem CID 13080356) has the molecular formula C25H25F3N2O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is (3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Name(3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
PubChem CID13080356
Molecular FormulaC25H25F3N2O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name(3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1)C(=O)OCc1cccc(Nc2ccccc2)c1
InChIInChI=1S/C25H25F3N2O2/c1-17(2)23(30-21-13-11-19(12-14-21)25(26,27)28)24(31)32-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15,17,23,29-30H,16H2,1-2H3
InChIKeyBHQQPSGPOKWCCR-UHFFFAOYSA-N
XLogP6.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R)-3-anilino-4,4,4-trifluorobutanoate
CID 146167787
benzyl (2R)-2-(4-tert-butylanilino)-3,3,3-trifluoropropanoate
CID 164673379
benzyl (2R)-3,3,3-trifluoro-2-(naphthalen-2-ylamino)propanoate
CID 164675540
(2,5-dimethylphenyl)methyl (2S)-2-anilino-3,3,3-trifluoropropanoate
CID 164675806
(2,5-dimethylphenyl)methyl (2S)-3,3,3-trifluoro-2-[3-(trifluoromethyl)anilino]propanoate
CID 164675808
dibenzyl (2S)-2-anilinobutanedioate
CID 13388978
benzyl (2S)-2-anilinopropanoate
CID 21117728
Benzyl 2-anilinoacetate
CID 21693963
Benzyl 2-(4-methylanilino)acetate
CID 60721801
benzyl 2-(N-phenylanilino)acetate
CID 91179231
5-Methyl-3-[3-(2-phenylethoxymethyl)anilino]oxolan-2-one
CID 72016953
[(3-Anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 13080355

Frequently Asked Questions

What is the IUPAC name of (3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate?
The IUPAC name of (3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate (CID 13080356) is (3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for (3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for (3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate is CC(C)C(Nc1ccc(C(F)(F)F)cc1)C(=O)OCc1cccc(Nc2ccccc2)c1.
What is the InChIKey of (3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate?
The InChIKey is BHQQPSGPOKWCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O2/c1-17(2)23(30-21-13-11-19(12-14-21)25(26,27)28)24(31)32-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15,17,23,29-30H,16H2,1-2H3.
What are the key properties of (3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate?
(3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate has a molecular weight of 442.48 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilinophenyl)methyl 3-methyl-2-[4-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 13080356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).