3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid

C13H16F3NO3 — CID 134162198

IUPAC3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid
SMILESCCC(CC(=O)O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-2-10(7-12(18)19)17-8-9-3-5-11(6-4-9)20-13(14,15)16/h3-6,10,17H,2,7-8H2,1H3,(H,18,19)
InChIKeyPUXMOKPUDYABEL-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.93
Rot. Bonds7

About 3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid

3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid (PubChem CID 134162198) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid
PubChem CID134162198
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid
SMILESCCC(CC(=O)O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-2-10(7-12(18)19)17-8-9-3-5-11(6-4-9)20-13(14,15)16/h3-6,10,17H,2,7-8H2,1H3,(H,18,19)
InChIKeyPUXMOKPUDYABEL-UHFFFAOYSA-N
XLogP2.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888
ethyl 5,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]hexanoate
CID 134162209
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
N-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 115576057
2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 134162201
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 65235458
N-[(1R)-1-cyanopropyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 95292371
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
N-[(2R)-1-hydroxybutan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103920258
2-amino-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258507
(1S)-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28564761

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid?
The IUPAC name of 3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid (CID 134162198) is 3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid.
What is the SMILES notation for 3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid?
The canonical SMILES for 3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid is CCC(CC(=O)O)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid?
The InChIKey is PUXMOKPUDYABEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-2-10(7-12(18)19)17-8-9-3-5-11(6-4-9)20-13(14,15)16/h3-6,10,17H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid?
3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid is sourced from PubChem (CID 134162198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).