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

C9H15BrF3NO2 — CID 111977239

IUPAC(2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESC=C(Br)CN(CCC(F)(F)F)C[C@H](O)CO
InChIInChI=1S/C9H15BrF3NO2/c1-7(10)4-14(5-8(16)6-15)3-2-9(11,12)13/h8,15-16H,1-6H2/t8-/m0/s1
InChIKeyQNMWVWOSGFHMBY-QMMMGPOBSA-N
MW306.12 g/mol
LogP1.50
Rot. Bonds7

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

(2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol (PubChem CID 111977239) has the molecular formula C9H15BrF3NO2 and a molecular weight of 306.12 g/mol. Its IUPAC name is (2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
PubChem CID111977239
Molecular FormulaC9H15BrF3NO2
Molecular Weight306.12 g/mol
Exact Mass305.02
IUPAC Name(2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESC=C(Br)CN(CCC(F)(F)F)C[C@H](O)CO
InChIInChI=1S/C9H15BrF3NO2/c1-7(10)4-14(5-8(16)6-15)3-2-9(11,12)13/h8,15-16H,1-6H2/t8-/m0/s1
InChIKeyQNMWVWOSGFHMBY-QMMMGPOBSA-N
XLogP1.50
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 109967925
CID 109967925
CID 111110111
CID 111110111
CID 111976136
CID 111976136

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol (CID 111977239) is (2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol is C=C(Br)CN(CCC(F)(F)F)C[C@H](O)CO.
What is the InChIKey of (2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The InChIKey is QNMWVWOSGFHMBY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15BrF3NO2/c1-7(10)4-14(5-8(16)6-15)3-2-9(11,12)13/h8,15-16H,1-6H2/t8-/m0/s1.
What are the key properties of (2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
(2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol has a molecular weight of 306.12 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol is sourced from PubChem (CID 111977239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).