2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride

C21H25Cl3F3NO3 — CID 86761514

IUPAC2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H24Cl2F3NO3.ClH/c22-17-5-3-14(11-18(17)23)2-1-9-30-19-6-4-15(10-16(19)21(24,25)26)7-8-20(27,12-28)13-29;/h3-6,10-11,28-29H,1-2,7-9,12-13,27H2;1H
InChIKeyJUEGOZZAMQHXHS-UHFFFAOYSA-N
MW502.79 g/mol
LogP5.06
Rot. Bonds10

About 2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride

2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 86761514) has the molecular formula C21H25Cl3F3NO3 and a molecular weight of 502.79 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
PubChem CID86761514
Molecular FormulaC21H25Cl3F3NO3
Molecular Weight502.79 g/mol
Exact Mass501.09
IUPAC Name2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H24Cl2F3NO3.ClH/c22-17-5-3-14(11-18(17)23)2-1-9-30-19-6-4-15(10-16(19)21(24,25)26)7-8-20(27,12-28)13-29;/h3-6,10-11,28-29H,1-2,7-9,12-13,27H2;1H
InChIKeyJUEGOZZAMQHXHS-UHFFFAOYSA-N
XLogP5.06
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (CID 86761514) is 2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is Cl.NC(CO)(CO)CCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is JUEGOZZAMQHXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2F3NO3.ClH/c22-17-5-3-14(11-18(17)23)2-1-9-30-19-6-4-15(10-16(19)21(24,25)26)7-8-20(27,12-28)13-29;/h3-6,10-11,28-29H,1-2,7-9,12-13,27H2;1H.
What are the key properties of 2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 502.79 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 86761514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).