3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol

C21H23F6NO — CID 59570686

IUPAC3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
SMILESCC(C)N(CCC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccccc1
InChIInChI=1S/C21H23F6NO/c1-14(2)28(13-15-6-4-3-5-7-15)9-8-19(29)16-10-17(20(22,23)24)12-18(11-16)21(25,26)27/h3-7,10-12,14,19,29H,8-9,13H2,1-2H3
InChIKeyIZAFVOYCKJZVJV-UHFFFAOYSA-N
MW419.41 g/mol
LogP6.06
Rot. Bonds7

About 3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol

3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 59570686) has the molecular formula C21H23F6NO and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
PubChem CID59570686
Molecular FormulaC21H23F6NO
Molecular Weight419.41 g/mol
Exact Mass419.17
IUPAC Name3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
SMILESCC(C)N(CCC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccccc1
InChIInChI=1S/C21H23F6NO/c1-14(2)28(13-15-6-4-3-5-7-15)9-8-19(29)16-10-17(20(22,23)24)12-18(11-16)21(25,26)27/h3-7,10-12,14,19,29H,8-9,13H2,1-2H3
InChIKeyIZAFVOYCKJZVJV-UHFFFAOYSA-N
XLogP6.06
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.41
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol (CID 59570686) is 3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol is CC(C)N(CCC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is IZAFVOYCKJZVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6NO/c1-14(2)28(13-15-6-4-3-5-7-15)9-8-19(29)16-10-17(20(22,23)24)12-18(11-16)21(25,26)27/h3-7,10-12,14,19,29H,8-9,13H2,1-2H3.
What are the key properties of 3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol?
3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 419.41 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(propan-2-yl)amino]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 59570686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).