(2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol

C14H19BrF3NO — CID 69422156

IUPAC(2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol
SMILESCCC[C@H](CO)CN[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-2-3-10(9-20)8-19-13(14(16,17)18)11-4-6-12(15)7-5-11/h4-7,10,13,19-20H,2-3,8-9H2,1H3/t10-,13-/m0/s1
InChIKeyWYIIBZZDPOQOFF-GWCFXTLKSA-N
MW354.21 g/mol
LogP4.05
Rot. Bonds7

About (2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol

(2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol (PubChem CID 69422156) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol
PubChem CID69422156
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name(2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol
SMILESCCC[C@H](CO)CN[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-2-3-10(9-20)8-19-13(14(16,17)18)11-4-6-12(15)7-5-11/h4-7,10,13,19-20H,2-3,8-9H2,1H3/t10-,13-/m0/s1
InChIKeyWYIIBZZDPOQOFF-GWCFXTLKSA-N
XLogP4.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol?
The IUPAC name of (2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol (CID 69422156) is (2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol.
What is the SMILES notation for (2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol?
The canonical SMILES for (2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol is CCC[C@H](CO)CN[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol?
The InChIKey is WYIIBZZDPOQOFF-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-2-3-10(9-20)8-19-13(14(16,17)18)11-4-6-12(15)7-5-11/h4-7,10,13,19-20H,2-3,8-9H2,1H3/t10-,13-/m0/s1.
What are the key properties of (2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol?
(2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol has a molecular weight of 354.21 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]methyl]pentan-1-ol is sourced from PubChem (CID 69422156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).