1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride

C13H19Cl2F3N2O — CID 71312571

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride
SMILESCl.[2H]C([2H])([2H])C(NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H18ClF3N2O.ClH/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7;/h4-5,10,19-20H,6,18H2,1-3H3;1H/i1D3,2D3,3D3;
InChIKeyMMCDXJOMPMIKGP-KYRNGWDOSA-N
MW356.26 g/mol
LogP3.78
Rot. Bonds3

About 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride (PubChem CID 71312571) has the molecular formula C13H19Cl2F3N2O and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride
PubChem CID71312571
Molecular FormulaC13H19Cl2F3N2O
Molecular Weight356.26 g/mol
Exact Mass355.14
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride
SMILESCl.[2H]C([2H])([2H])C(NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H18ClF3N2O.ClH/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7;/h4-5,10,19-20H,6,18H2,1-3H3;1H/i1D3,2D3,3D3;
InChIKeyMMCDXJOMPMIKGP-KYRNGWDOSA-N
XLogP3.78
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride (CID 71312571) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride is Cl.[2H]C([2H])([2H])C(NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride?
The InChIKey is MMCDXJOMPMIKGP-KYRNGWDOSA-N. The full InChI is InChI=1S/C13H18ClF3N2O.ClH/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7;/h4-5,10,19-20H,6,18H2,1-3H3;1H/i1D3,2D3,3D3;.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride?
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride has a molecular weight of 356.26 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol;hydrochloride is sourced from PubChem (CID 71312571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).