(3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid

C16H22F3NO3 — CID 53240994

IUPAC(3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
SMILESC[C@H](CCOc1cccc(C(F)(F)F)c1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C16H22F3NO3/c1-11(7-12(10-20)8-15(21)22)5-6-23-14-4-2-3-13(9-14)16(17,18)19/h2-4,9,11-12H,5-8,10,20H2,1H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyOFGWHKIYXBXOJA-NEPJUHHUSA-N
MW333.35 g/mol
LogP3.55
Rot. Bonds9

About (3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid

(3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid (PubChem CID 53240994) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is (3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid.

Molecular Properties

Compound Name(3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
PubChem CID53240994
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name(3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
SMILESC[C@H](CCOc1cccc(C(F)(F)F)c1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C16H22F3NO3/c1-11(7-12(10-20)8-15(21)22)5-6-23-14-4-2-3-13(9-14)16(17,18)19/h2-4,9,11-12H,5-8,10,20H2,1H3,(H,21,22)/t11-,12+/m1/s1
InChIKeyOFGWHKIYXBXOJA-NEPJUHHUSA-N
XLogP3.55
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid
CID 57244851
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
CID 119361630
3-[3-(trifluoromethyl)phenoxy]propanamide
CID 55207241
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
1-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 150416186
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid
CID 122120229
2-amino-3-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]pentanamide
CID 119736730
ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid
CID 142194124
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid?
The IUPAC name of (3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid (CID 53240994) is (3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid.
What is the SMILES notation for (3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid?
The canonical SMILES for (3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid is C[C@H](CCOc1cccc(C(F)(F)F)c1)C[C@H](CN)CC(=O)O.
What is the InChIKey of (3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid?
The InChIKey is OFGWHKIYXBXOJA-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-11(7-12(10-20)8-15(21)22)5-6-23-14-4-2-3-13(9-14)16(17,18)19/h2-4,9,11-12H,5-8,10,20H2,1H3,(H,21,22)/t11-,12+/m1/s1.
What are the key properties of (3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid?
(3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid has a molecular weight of 333.35 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid is sourced from PubChem (CID 53240994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).