3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid

C12H11F4NO2 — CID 174628568

IUPAC3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid
SMILESCC(F)C(/N=C/c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H11F4NO2/c1-7(13)10(11(18)19)17-6-8-3-2-4-9(5-8)12(14,15)16/h2-7,10H,1H3,(H,18,19)/b17-6+
InChIKeyOMIZMABOZWQHQF-UBKPWBPPSA-N
MW277.22 g/mol
LogP2.94
Rot. Bonds4

About 3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid

3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid (PubChem CID 174628568) has the molecular formula C12H11F4NO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is 3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid.

Molecular Properties

Compound Name3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid
PubChem CID174628568
Molecular FormulaC12H11F4NO2
Molecular Weight277.22 g/mol
Exact Mass277.07
IUPAC Name3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid
SMILESCC(F)C(/N=C/c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H11F4NO2/c1-7(13)10(11(18)19)17-6-8-3-2-4-9(5-8)12(14,15)16/h2-7,10H,1H3,(H,18,19)/b17-6+
InChIKeyOMIZMABOZWQHQF-UBKPWBPPSA-N
XLogP2.94
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate
CID 13240769
Ethyl 2-(benzylideneamino)-3,3,3-trifluoropropanoate
CID 85839968
2-[(4-Fluorophenyl)methylideneamino]propanoic acid
CID 90895765
ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate
CID 134857525
(E)-2-(Benzylideneamino)propanoic acid
CID 276778
Methyl 2-(benzylideneamino)butanoate
CID 14082743
(2S)-2-(2-phenylethylideneamino)propanoic acid
CID 29414627
2-[(2-Fluorophenyl)methylideneamino]acetic acid
CID 19700440
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate
CID 58599711
(2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid
CID 58599712
N-(2,2,2-Trifluoro-1-phenylethylidene)-L-valine potassium salt
CID 58599713
(2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid
CID 58599714

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid?
The IUPAC name of 3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid (CID 174628568) is 3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid.
What is the SMILES notation for 3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid?
The canonical SMILES for 3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid is CC(F)C(/N=C/c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid?
The InChIKey is OMIZMABOZWQHQF-UBKPWBPPSA-N. The full InChI is InChI=1S/C12H11F4NO2/c1-7(13)10(11(18)19)17-6-8-3-2-4-9(5-8)12(14,15)16/h2-7,10H,1H3,(H,18,19)/b17-6+.
What are the key properties of 3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid?
3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid has a molecular weight of 277.22 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylideneamino]butanoic acid is sourced from PubChem (CID 174628568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).