(3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine

C25H25ClF3NO2 — CID 142939157

IUPAC(3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine
SMILESFc1ccc(COCCNCC[C@@H](OCc2ccccc2)c2ccc(Cl)cc2)c(F)c1F
InChIInChI=1S/C25H25ClF3NO2/c26-21-9-6-19(7-10-21)23(32-16-18-4-2-1-3-5-18)12-13-30-14-15-31-17-20-8-11-22(27)25(29)24(20)28/h1-11,23,30H,12-17H2/t23-/m1/s1
InChIKeyMFRPXDUEJQKASZ-HSZRJFAPSA-N
MW463.93 g/mol
LogP6.21
Rot. Bonds12

About (3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine

(3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine (PubChem CID 142939157) has the molecular formula C25H25ClF3NO2 and a molecular weight of 463.93 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine
PubChem CID142939157
Molecular FormulaC25H25ClF3NO2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name(3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine
SMILESFc1ccc(COCCNCC[C@@H](OCc2ccccc2)c2ccc(Cl)cc2)c(F)c1F
InChIInChI=1S/C25H25ClF3NO2/c26-21-9-6-19(7-10-21)23(32-16-18-4-2-1-3-5-18)12-13-30-14-15-31-17-20-8-11-22(27)25(29)24(20)28/h1-11,23,30H,12-17H2/t23-/m1/s1
InChIKeyMFRPXDUEJQKASZ-HSZRJFAPSA-N
XLogP6.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine?
The IUPAC name of (3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine (CID 142939157) is (3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine is Fc1ccc(COCCNCC[C@@H](OCc2ccccc2)c2ccc(Cl)cc2)c(F)c1F.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine?
The InChIKey is MFRPXDUEJQKASZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25ClF3NO2/c26-21-9-6-19(7-10-21)23(32-16-18-4-2-1-3-5-18)12-13-30-14-15-31-17-20-8-11-22(27)25(29)24(20)28/h1-11,23,30H,12-17H2/t23-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine?
(3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine has a molecular weight of 463.93 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-3-phenylmethoxy-N-[2-[(2,3,4-trifluorophenyl)methoxy]ethyl]propan-1-amine is sourced from PubChem (CID 142939157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).