1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid

C9H18F3NO3 — CID 139349054

IUPAC1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(O)CCN.O=C(O)C(F)(F)F
InChIInChI=1S/C7H17NO.C2HF3O2/c1-6(2)5-7(9)3-4-8;3-2(4,5)1(6)7/h6-7,9H,3-5,8H2,1-2H3;(H,6,7)
InChIKeyWDHZPENQHHRQGB-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.38
Rot. Bonds4

About 1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid

1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 139349054) has the molecular formula C9H18F3NO3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid
PubChem CID139349054
Molecular FormulaC9H18F3NO3
Molecular Weight245.24 g/mol
Exact Mass245.12
IUPAC Name1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(O)CCN.O=C(O)C(F)(F)F
InChIInChI=1S/C7H17NO.C2HF3O2/c1-6(2)5-7(9)3-4-8;3-2(4,5)1(6)7/h6-7,9H,3-5,8H2,1-2H3;(H,6,7)
InChIKeyWDHZPENQHHRQGB-UHFFFAOYSA-N
XLogP1.38
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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(3S)-1-amino-5-methylhexan-3-ol;1-amino-4-methylpentan-2-ol;(2R)-1-amino-4-methylpentan-2-ol;(2S)-1-amino-4-methylpentan-2-ol;methane;2-methylheptan-4-ol;(4S)-2-methylheptan-4-ol
CID 159375210
(2S)-2-(2-aminoethyl)-4-methylpentanoic acid;hydrochloride
CID 120999853
2,6-diamino-2,4-dihydroxyhexanoic acid
CID 171058574
decane-2,4,7,9-tetrol
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acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid
CID 174629924
3-(2-fluoropropan-2-yl)-5-methylhexan-1-amine
CID 105436305
3-methylbutanal;2,2,2-trifluoroacetic acid
CID 175965377
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 135397152
nonan-3-ol;2,2,2-trifluoroacetic acid
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CID 123612148

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid (CID 139349054) is 1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid is CC(C)CC(O)CCN.O=C(O)C(F)(F)F.
What is the InChIKey of 1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is WDHZPENQHHRQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO.C2HF3O2/c1-6(2)5-7(9)3-4-8;3-2(4,5)1(6)7/h6-7,9H,3-5,8H2,1-2H3;(H,6,7).
What are the key properties of 1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid?
1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 245.24 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139349054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).