(2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid

C9H16F3NO3 — CID 87235210

IUPAC(2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid
SMILESC=CC[C@](C)(O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO.C2HF3O2/c1-4-5-7(3,9)6(2)8;3-2(4,5)1(6)7/h4,6,9H,1,5,8H2,2-3H3;(H,6,7)/t6-,7-;/m0./s1
InChIKeyNYSPAARHIMHKOG-LEUCUCNGSA-N
MW243.22 g/mol
LogP1.29
Rot. Bonds3

About (2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid

(2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 87235210) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid
PubChem CID87235210
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name(2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid
SMILESC=CC[C@](C)(O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO.C2HF3O2/c1-4-5-7(3,9)6(2)8;3-2(4,5)1(6)7/h4,6,9H,1,5,8H2,2-3H3;(H,6,7)/t6-,7-;/m0./s1
InChIKeyNYSPAARHIMHKOG-LEUCUCNGSA-N
XLogP1.29
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutane-2,3-diamine;bis(2,2,2-trifluoroacetic acid)
CID 171930864
2-methyl-2-(tribromomethyl)pent-4-enoic acid
CID 118234821
3,3-dimethylhex-5-en-2-amine
CID 130019272
2-[2-aminopropanoyl(methyl)amino]-2-methylpent-4-enoic acid
CID 174480264
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451
(2R,3S)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026554
(2R,3R)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026555
1-aminoethyl 2-methyl-2-prop-2-enylpent-4-enoate
CID 174488655
(1-amino-1-carboxybut-3-enyl)-trimethylazanium
CID 87196062
2-methylpropan-2-amine;2,2,2-trifluoroacetic acid;hydroiodide
CID 173177783
tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate
CID 58522437
2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid
CID 175373751

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid (CID 87235210) is (2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid is C=CC[C@](C)(O)[C@H](C)N.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is NYSPAARHIMHKOG-LEUCUCNGSA-N. The full InChI is InChI=1S/C7H15NO.C2HF3O2/c1-4-5-7(3,9)6(2)8;3-2(4,5)1(6)7/h4,6,9H,1,5,8H2,2-3H3;(H,6,7)/t6-,7-;/m0./s1.
What are the key properties of (2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid?
(2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 243.22 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methylhex-5-en-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87235210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).