3-[3-(trifluoromethyl)anilino]hex-2-enoic acid

C13H14F3NO2 — CID 69353361

IUPAC3-[3-(trifluoromethyl)anilino]hex-2-enoic acid
SMILESCCCC(=CC(=O)O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-2-4-10(8-12(18)19)17-11-6-3-5-9(7-11)13(14,15)16/h3,5-8,17H,2,4H2,1H3,(H,18,19)
InChIKeyRLLRDLHXYVRLIC-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.89
Rot. Bonds5

About 3-[3-(trifluoromethyl)anilino]hex-2-enoic acid

3-[3-(trifluoromethyl)anilino]hex-2-enoic acid (PubChem CID 69353361) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)anilino]hex-2-enoic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)anilino]hex-2-enoic acid
PubChem CID69353361
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name3-[3-(trifluoromethyl)anilino]hex-2-enoic acid
SMILESCCCC(=CC(=O)O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-2-4-10(8-12(18)19)17-11-6-3-5-9(7-11)13(14,15)16/h3,5-8,17H,2,4H2,1H3,(H,18,19)
InChIKeyRLLRDLHXYVRLIC-UHFFFAOYSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
3-(diethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109030749
6-oxo-N-[3-(trifluoromethyl)phenyl]heptanamide
CID 12857135
2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 69353363
2-oxo-N-[3-(trifluoromethyl)phenyl]nonanamide
CID 91423185
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889
ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2774309
3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid
CID 87669692
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401
4-(decanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46500977

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)anilino]hex-2-enoic acid?
The IUPAC name of 3-[3-(trifluoromethyl)anilino]hex-2-enoic acid (CID 69353361) is 3-[3-(trifluoromethyl)anilino]hex-2-enoic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)anilino]hex-2-enoic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)anilino]hex-2-enoic acid is CCCC(=CC(=O)O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)anilino]hex-2-enoic acid?
The InChIKey is RLLRDLHXYVRLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-2-4-10(8-12(18)19)17-11-6-3-5-9(7-11)13(14,15)16/h3,5-8,17H,2,4H2,1H3,(H,18,19).
What are the key properties of 3-[3-(trifluoromethyl)anilino]hex-2-enoic acid?
3-[3-(trifluoromethyl)anilino]hex-2-enoic acid has a molecular weight of 273.25 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)anilino]hex-2-enoic acid is sourced from PubChem (CID 69353361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).