(3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid

C10H18F3NO3 — CID 53240592

IUPAC(3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid
SMILESC[C@@H](CC(CN)CC(=O)O)OCCC(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-7(17-3-2-10(11,12)13)4-8(6-14)5-9(15)16/h7-8H,2-6,14H2,1H3,(H,15,16)/t7-,8?/m0/s1
InChIKeyLUTANLWSGGTECK-JAMMHHFISA-N
MW257.25 g/mol
LogP1.78
Rot. Bonds8

About (3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid

(3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid (PubChem CID 53240592) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is (3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid.

Molecular Properties

Compound Name(3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid
PubChem CID53240592
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name(3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid
SMILESC[C@@H](CC(CN)CC(=O)O)OCCC(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-7(17-3-2-10(11,12)13)4-8(6-14)5-9(15)16/h7-8H,2-6,14H2,1H3,(H,15,16)/t7-,8?/m0/s1
InChIKeyLUTANLWSGGTECK-JAMMHHFISA-N
XLogP1.78
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,3,3-trifluoropropoxy)propanoic acid
CID 104876409
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628
potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
6-(aminomethyl)-1,1,1-trifluoro-8-methylnonan-4-one
CID 116577005
(3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid
CID 57144056
3-(2-aminoethoxy)butanoic acid
CID 146218165
(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid
CID 87556068
3-[2-(1-carboxypropan-2-yloxy)ethoxy]butanoic acid
CID 139938687
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
(Z,3S)-3-(aminomethyl)-5-methyldec-7-enoic acid
CID 87482547
(3S)-3-(aminomethyl)-5-cyclopropylhexanoic acid
CID 57287569

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid?
The IUPAC name of (3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid (CID 53240592) is (3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid.
What is the SMILES notation for (3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid?
The canonical SMILES for (3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid is C[C@@H](CC(CN)CC(=O)O)OCCC(F)(F)F.
What is the InChIKey of (3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid?
The InChIKey is LUTANLWSGGTECK-JAMMHHFISA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-7(17-3-2-10(11,12)13)4-8(6-14)5-9(15)16/h7-8H,2-6,14H2,1H3,(H,15,16)/t7-,8?/m0/s1.
What are the key properties of (3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid?
(3S,5S)-3-(aminomethyl)-5-(3,3,3-trifluoropropoxy)hexanoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.78, 8 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-(3,3,3-trifluoropropoxy)hexanoic acid is sourced from PubChem (CID 53240592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).