(2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol

C13H24F3NO — CID 87648418

IUPAC(2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol
SMILESC=CCCCCC(N[C@H](CO)C(C)C)C(F)(F)F
InChIInChI=1S/C13H24F3NO/c1-4-5-6-7-8-12(13(14,15)16)17-11(9-18)10(2)3/h4,10-12,17-18H,1,5-9H2,2-3H3/t11-,12?/m1/s1
InChIKeyRXKWVQORPTZUOI-JHJMLUEUSA-N
MW267.33 g/mol
LogP3.27
Rot. Bonds9

About (2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol

(2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol (PubChem CID 87648418) has the molecular formula C13H24F3NO and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol
PubChem CID87648418
Molecular FormulaC13H24F3NO
Molecular Weight267.33 g/mol
Exact Mass267.18
IUPAC Name(2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol
SMILESC=CCCCCC(N[C@H](CO)C(C)C)C(F)(F)F
InChIInChI=1S/C13H24F3NO/c1-4-5-6-7-8-12(13(14,15)16)17-11(9-18)10(2)3/h4,10-12,17-18H,1,5-9H2,2-3H3/t11-,12?/m1/s1
InChIKeyRXKWVQORPTZUOI-JHJMLUEUSA-N
XLogP3.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol (CID 87648418) is (2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol is C=CCCCCC(N[C@H](CO)C(C)C)C(F)(F)F.
What is the InChIKey of (2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol?
The InChIKey is RXKWVQORPTZUOI-JHJMLUEUSA-N. The full InChI is InChI=1S/C13H24F3NO/c1-4-5-6-7-8-12(13(14,15)16)17-11(9-18)10(2)3/h4,10-12,17-18H,1,5-9H2,2-3H3/t11-,12?/m1/s1.
What are the key properties of (2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol?
(2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol has a molecular weight of 267.33 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butan-1-ol is sourced from PubChem (CID 87648418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).