(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol

C10H11BrF3NO2 — CID 65490427

IUPAC(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H11BrF3NO2/c11-7-1-6(10(12,13)14)2-8(3-7)15-4-9(17)5-16/h1-3,9,15-17H,4-5H2/t9-/m0/s1
InChIKeyFKGKBDUFHCOTLL-VIFPVBQESA-N
MW314.10 g/mol
LogP2.23
Rot. Bonds4

About (2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol

(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol (PubChem CID 65490427) has the molecular formula C10H11BrF3NO2 and a molecular weight of 314.10 g/mol. Its IUPAC name is (2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol
PubChem CID65490427
Molecular FormulaC10H11BrF3NO2
Molecular Weight314.10 g/mol
Exact Mass312.99
IUPAC Name(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H11BrF3NO2/c11-7-1-6(10(12,13)14)2-8(3-7)15-4-9(17)5-16/h1-3,9,15-17H,4-5H2/t9-/m0/s1
InChIKeyFKGKBDUFHCOTLL-VIFPVBQESA-N
XLogP2.23
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.10
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline
CID 65491796
3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
CID 168595054
1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol
CID 168640562
3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]amino]propane-1,2-diol
CID 102718825
3-[3-bromo-5-(1,3-dioxolan-2-yl)anilino]propane-1,2-diol
CID 168596141
3-bromo-N-(2,3-dichloroprop-2-enyl)-5-(trifluoromethyl)aniline
CID 79168329
methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624
(2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol
CID 61142582
3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline
CID 65491817
3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol
CID 168593889
3-bromo-N-propan-2-yl-5-(trifluoromethyl)aniline
CID 65491386
6-[3-bromo-5-(trifluoromethyl)anilino]hexanoic acid
CID 65489628

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol?
The IUPAC name of (2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol (CID 65490427) is (2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol is OC[C@@H](O)CNc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol?
The InChIKey is FKGKBDUFHCOTLL-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11BrF3NO2/c11-7-1-6(10(12,13)14)2-8(3-7)15-4-9(17)5-16/h1-3,9,15-17H,4-5H2/t9-/m0/s1.
What are the key properties of (2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol?
(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol has a molecular weight of 314.10 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol is sourced from PubChem (CID 65490427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).