4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid

C13H16F3NO2 — CID 55146013

IUPAC4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid
SMILESCC(C)CC(NCc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-7(2)3-11(13(18)19)17-6-8-4-9(14)12(16)10(15)5-8/h4-5,7,11,17H,3,6H2,1-2H3,(H,18,19)
InChIKeyXCAIKHFAOWULMV-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.69
Rot. Bonds6

About 4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid

4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid (PubChem CID 55146013) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid
PubChem CID55146013
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid
SMILESCC(C)CC(NCc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H16F3NO2/c1-7(2)3-11(13(18)19)17-6-8-4-9(14)12(16)10(15)5-8/h4-5,7,11,17H,3,6H2,1-2H3,(H,18,19)
InChIKeyXCAIKHFAOWULMV-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120510673
methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
CID 79892167
2-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-4-methylpentanoic acid
CID 120510088
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 62812910
(2R)-4-methyl-2-[[2-(methylamino)pyrimidin-5-yl]methylamino]pentanoic acid
CID 95003304
(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide
CID 94999647
(2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid
CID 119364239
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
(2R)-2-[(3-iodophenyl)methylamino]-4-methylpentanoic acid
CID 122037416
2-[(3-fluoro-4-methylphenyl)methylamino]-N,4-dimethylpentanamide
CID 55245761

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid (CID 55146013) is 4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid is CC(C)CC(NCc1cc(F)c(F)c(F)c1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid?
The InChIKey is XCAIKHFAOWULMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-7(2)3-11(13(18)19)17-6-8-4-9(14)12(16)10(15)5-8/h4-5,7,11,17H,3,6H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid?
4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid has a molecular weight of 275.27 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid is sourced from PubChem (CID 55146013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).