4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid

C13H15F4NO2 — CID 115351345

IUPAC4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCC(N)C(CC(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO2/c1-2-11(18)10(6-12(19)20)7-3-8(13(15,16)17)5-9(14)4-7/h3-5,10-11H,2,6,18H2,1H3,(H,19,20)
InChIKeyQFCQIMQXXDHQER-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.14
Rot. Bonds5

About 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid

4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 115351345) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid
PubChem CID115351345
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Name4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCC(N)C(CC(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO2/c1-2-11(18)10(6-12(19)20)7-3-8(13(15,16)17)5-9(14)4-7/h3-5,10-11H,2,6,18H2,1H3,(H,19,20)
InChIKeyQFCQIMQXXDHQER-UHFFFAOYSA-N
XLogP3.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid
CID 113292119
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 97294480
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171268942
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
CID 66096264
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
4-amino-3-(4-methylphenyl)hexanoic acid
CID 66097527
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(methylamino)propanamide
CID 115351328
4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 66098371
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351279

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid (CID 115351345) is 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid is CCC(N)C(CC(=O)O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is QFCQIMQXXDHQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2/c1-2-11(18)10(6-12(19)20)7-3-8(13(15,16)17)5-9(14)4-7/h3-5,10-11H,2,6,18H2,1H3,(H,19,20).
What are the key properties of 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid?
4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 293.26 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 115351345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).