5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid

C14H15F6NO2 — CID 137496382

IUPAC5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid
SMILESCc1cccc(CNC(CC(C(F)(F)F)C(F)(F)F)C(=O)O)c1
InChIInChI=1S/C14H15F6NO2/c1-8-3-2-4-9(5-8)7-21-10(12(22)23)6-11(13(15,16)17)14(18,19)20/h2-5,10-11,21H,6-7H2,1H3,(H,22,23)
InChIKeyBWZVHWCWODRITB-UHFFFAOYSA-N
MW343.27 g/mol
LogP3.67
Rot. Bonds6

About 5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid

5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid (PubChem CID 137496382) has the molecular formula C14H15F6NO2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid
PubChem CID137496382
Molecular FormulaC14H15F6NO2
Molecular Weight343.27 g/mol
Exact Mass343.10
IUPAC Name5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid
SMILESCc1cccc(CNC(CC(C(F)(F)F)C(F)(F)F)C(=O)O)c1
InChIInChI=1S/C14H15F6NO2/c1-8-3-2-4-9(5-8)7-21-10(12(22)23)6-11(13(15,16)17)14(18,19)20/h2-5,10-11,21H,6-7H2,1H3,(H,22,23)
InChIKeyBWZVHWCWODRITB-UHFFFAOYSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[(3-methylphenyl)methylamino]butanoate
CID 64669137
(2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid
CID 122037416
(2R)-N-methyl-2-[(3-methylphenyl)methylamino]propanamide
CID 93383408
methyl 2-[(3-methylphenyl)methylamino]propanoate
CID 60691173
(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 30121245
N"-[(3-methylphenyl)methyl]methanetriamine
CID 144552123
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid
CID 120509529
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120511530
(2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 95003579
2-[(3-methylphenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 60734142
fermium;3-(3-methylphenyl)-2-(oxomethylamino)propanoic acid
CID 166481750

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid (CID 137496382) is 5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid is Cc1cccc(CNC(CC(C(F)(F)F)C(F)(F)F)C(=O)O)c1.
What is the InChIKey of 5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid?
The InChIKey is BWZVHWCWODRITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6NO2/c1-8-3-2-4-9(5-8)7-21-10(12(22)23)6-11(13(15,16)17)14(18,19)20/h2-5,10-11,21H,6-7H2,1H3,(H,22,23).
What are the key properties of 5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid?
5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid has a molecular weight of 343.27 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-[(3-methylphenyl)methylamino]-4-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 137496382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).