(2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol

C9H15ClF3NO2 — CID 111977236

IUPAC(2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESOC[C@@H](O)CN(CC=CCl)CCC(F)(F)F
InChIInChI=1S/C9H15ClF3NO2/c10-3-1-4-14(6-8(16)7-15)5-2-9(11,12)13/h1,3,8,15-16H,2,4-7H2/t8-/m0/s1
InChIKeyNHDPEEJTECFJBU-QMMMGPOBSA-N
MW261.67 g/mol
LogP1.35
Rot. Bonds7

About (2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol

(2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol (PubChem CID 111977236) has the molecular formula C9H15ClF3NO2 and a molecular weight of 261.67 g/mol. Its IUPAC name is (2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
PubChem CID111977236
Molecular FormulaC9H15ClF3NO2
Molecular Weight261.67 g/mol
Exact Mass261.07
IUPAC Name(2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESOC[C@@H](O)CN(CC=CCl)CCC(F)(F)F
InChIInChI=1S/C9H15ClF3NO2/c10-3-1-4-14(6-8(16)7-15)5-2-9(11,12)13/h1,3,8,15-16H,2,4-7H2/t8-/m0/s1
InChIKeyNHDPEEJTECFJBU-QMMMGPOBSA-N
XLogP1.35
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol (CID 111977236) is (2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol is OC[C@@H](O)CN(CC=CCl)CCC(F)(F)F.
What is the InChIKey of (2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The InChIKey is NHDPEEJTECFJBU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15ClF3NO2/c10-3-1-4-14(6-8(16)7-15)5-2-9(11,12)13/h1,3,8,15-16H,2,4-7H2/t8-/m0/s1.
What are the key properties of (2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
(2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol has a molecular weight of 261.67 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol is sourced from PubChem (CID 111977236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).