4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid

C12H14F3NO3 — CID 43473381

IUPAC4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)19-10-5-3-9(4-6-10)8-16-7-1-2-11(17)18/h3-6,16H,1-2,7-8H2,(H,17,18)
InChIKeyFVSUGABRWWTUFK-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.54
Rot. Bonds7

About 4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid

4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid (PubChem CID 43473381) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
PubChem CID43473381
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)19-10-5-3-9(4-6-10)8-16-7-1-2-11(17)18/h3-6,16H,1-2,7-8H2,(H,17,18)
InChIKeyFVSUGABRWWTUFK-UHFFFAOYSA-N
XLogP2.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 60926600
6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine
CID 107844502
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid
CID 67488219
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
N-propyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 61059305
N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
CID 103701703
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418
N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305
3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 115575536
3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119177395
(E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
CID 113236609

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid (CID 43473381) is 4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid is O=C(O)CCCNCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid?
The InChIKey is FVSUGABRWWTUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c13-12(14,15)19-10-5-3-9(4-6-10)8-16-7-1-2-11(17)18/h3-6,16H,1-2,7-8H2,(H,17,18).
What are the key properties of 4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid?
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid has a molecular weight of 277.24 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 43473381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).