2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol

C13H18ClF3N2O2 — CID 21044597

IUPAC2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol
SMILESCC(C)(CO)NC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H18ClF3N2O2/c1-12(2,6-21)19-10(5-20)7-3-8(13(15,16)17)11(18)9(14)4-7/h3-4,10,19-21H,5-6,18H2,1-2H3
InChIKeyJAWNEWIURLNHMM-UHFFFAOYSA-N
MW326.75 g/mol
LogP2.33
Rot. Bonds5

About 2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol

2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol (PubChem CID 21044597) has the molecular formula C13H18ClF3N2O2 and a molecular weight of 326.75 g/mol. Its IUPAC name is 2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol
PubChem CID21044597
Molecular FormulaC13H18ClF3N2O2
Molecular Weight326.75 g/mol
Exact Mass326.10
IUPAC Name2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol
SMILESCC(C)(CO)NC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H18ClF3N2O2/c1-12(2,6-21)19-10(5-20)7-3-8(13(15,16)17)11(18)9(14)4-7/h3-4,10,19-21H,5-6,18H2,1-2H3
InChIKeyJAWNEWIURLNHMM-UHFFFAOYSA-N
XLogP2.33
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol (CID 21044597) is 2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol is CC(C)(CO)NC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol?
The InChIKey is JAWNEWIURLNHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2O2/c1-12(2,6-21)19-10(5-20)7-3-8(13(15,16)17)11(18)9(14)4-7/h3-4,10,19-21H,5-6,18H2,1-2H3.
What are the key properties of 2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol?
2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol has a molecular weight of 326.75 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 21044597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).