N-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine

C32H33F6N — CID 88873048

IUPACN-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine
SMILESCC(C1C=CCc2ccccc21)N(CCCc1cccc(C(F)(F)F)c1)CCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H33F6N/c1-23(29-18-6-14-26-13-2-3-17-30(26)29)39(19-7-11-24-9-4-15-27(21-24)31(33,34)35)20-8-12-25-10-5-16-28(22-25)32(36,37)38/h2-6,9-10,13,15-18,21-23,29H,7-8,11-12,14,19-20H2,1H3
InChIKeySCCGZIGENQGTNI-UHFFFAOYSA-N
MW545.61 g/mol
LogP8.88
Rot. Bonds10

About N-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine

N-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine (PubChem CID 88873048) has the molecular formula C32H33F6N and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine
PubChem CID88873048
Molecular FormulaC32H33F6N
Molecular Weight545.61 g/mol
Exact Mass545.25
IUPAC NameN-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine
SMILESCC(C1C=CCc2ccccc21)N(CCCc1cccc(C(F)(F)F)c1)CCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H33F6N/c1-23(29-18-6-14-26-13-2-3-17-30(26)29)39(19-7-11-24-9-4-15-27(21-24)31(33,34)35)20-8-12-25-10-5-16-28(22-25)32(36,37)38/h2-6,9-10,13,15-18,21-23,29H,7-8,11-12,14,19-20H2,1H3
InChIKeySCCGZIGENQGTNI-UHFFFAOYSA-N
XLogP8.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine?
The IUPAC name of N-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine (CID 88873048) is N-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine.
What is the SMILES notation for N-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine?
The canonical SMILES for N-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine is CC(C1C=CCc2ccccc21)N(CCCc1cccc(C(F)(F)F)c1)CCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine?
The InChIKey is SCCGZIGENQGTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6N/c1-23(29-18-6-14-26-13-2-3-17-30(26)29)39(19-7-11-24-9-4-15-27(21-24)31(33,34)35)20-8-12-25-10-5-16-28(22-25)32(36,37)38/h2-6,9-10,13,15-18,21-23,29H,7-8,11-12,14,19-20H2,1H3.
What are the key properties of N-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine?
N-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine has a molecular weight of 545.61 g/mol, XLogP of 8.88, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,4-dihydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propan-1-amine is sourced from PubChem (CID 88873048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).