(2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol

C23H30Cl3NO2 — CID 67415242

IUPAC(2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol
SMILESCC(C)(C)C1CCC(Oc2c(Cl)c(Cl)c3cc([C@@](C)(N)CO)ccc3c2Cl)CC1
InChIInChI=1S/C23H30Cl3NO2/c1-22(2,3)13-5-8-15(9-6-13)29-21-19(25)16-10-7-14(23(4,27)12-28)11-17(16)18(24)20(21)26/h7,10-11,13,15,28H,5-6,8-9,12,27H2,1-4H3/t13?,15?,23-/m0/s1
InChIKeySWKFTZOBRSRWKU-QQTLNFAQSA-N
MW458.86 g/mol
LogP6.95
Rot. Bonds4

About (2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol

(2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol (PubChem CID 67415242) has the molecular formula C23H30Cl3NO2 and a molecular weight of 458.86 g/mol. Its IUPAC name is (2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol
PubChem CID67415242
Molecular FormulaC23H30Cl3NO2
Molecular Weight458.86 g/mol
Exact Mass457.13
IUPAC Name(2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol
SMILESCC(C)(C)C1CCC(Oc2c(Cl)c(Cl)c3cc([C@@](C)(N)CO)ccc3c2Cl)CC1
InChIInChI=1S/C23H30Cl3NO2/c1-22(2,3)13-5-8-15(9-6-13)29-21-19(25)16-10-7-14(23(4,27)12-28)11-17(16)18(24)20(21)26/h7,10-11,13,15,28H,5-6,8-9,12,27H2,1-4H3/t13?,15?,23-/m0/s1
InChIKeySWKFTZOBRSRWKU-QQTLNFAQSA-N
XLogP6.95
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol?
The IUPAC name of (2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol (CID 67415242) is (2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol?
The canonical SMILES for (2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol is CC(C)(C)C1CCC(Oc2c(Cl)c(Cl)c3cc([C@@](C)(N)CO)ccc3c2Cl)CC1.
What is the InChIKey of (2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol?
The InChIKey is SWKFTZOBRSRWKU-QQTLNFAQSA-N. The full InChI is InChI=1S/C23H30Cl3NO2/c1-22(2,3)13-5-8-15(9-6-13)29-21-19(25)16-10-7-14(23(4,27)12-28)11-17(16)18(24)20(21)26/h7,10-11,13,15,28H,5-6,8-9,12,27H2,1-4H3/t13?,15?,23-/m0/s1.
What are the key properties of (2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol?
(2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol has a molecular weight of 458.86 g/mol, XLogP of 6.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]propan-1-ol is sourced from PubChem (CID 67415242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).