N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine

C27H27F6NO2 — CID 123725264

IUPACN-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine
SMILESCCCCNCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H27F6NO2/c1-2-3-15-34-19-25(18-20-9-5-4-6-10-20,21-11-7-13-23(16-21)35-26(28,29)30)22-12-8-14-24(17-22)36-27(31,32)33/h4-14,16-17,34H,2-3,15,18-19H2,1H3
InChIKeyIIFCEAZJNWUDOO-UHFFFAOYSA-N
MW511.51 g/mol
LogP7.40
Rot. Bonds11

About N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine

N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine (PubChem CID 123725264) has the molecular formula C27H27F6NO2 and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine.

Molecular Properties

Compound NameN-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine
PubChem CID123725264
Molecular FormulaC27H27F6NO2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC NameN-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine
SMILESCCCCNCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H27F6NO2/c1-2-3-15-34-19-25(18-20-9-5-4-6-10-20,21-11-7-13-23(16-21)35-26(28,29)30)22-12-8-14-24(17-22)36-27(31,32)33/h4-14,16-17,34H,2-3,15,18-19H2,1H3
InChIKeyIIFCEAZJNWUDOO-UHFFFAOYSA-N
XLogP7.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(4-Methoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24782914
4-(2-(3-Fluorophenoxy)-4-methylphenyl)piperidine
CID 45483408
4-(2-(2-Fluoro-5-methylphenoxy)phenyl)piperidine
CID 45483409
4-(2-(4-Fluorophenoxy)-4-methylphenyl)piperidine
CID 45483520
N-[2-(4-fluoro-3-methoxyphenyl)-2-methylpropyl]propanamide
CID 155548813
(R)-N-((6-methoxy-4''-(trifluoromethyl)biphenyl-3-yl)methyl)-1-(3-methoxyphenyl)ethanamine
CID 10341785
4-Phenyl-4-(3-trifluoromethoxy-benzyloxymethyl)-piperidine
CID 10834930
4-[[3-(2-Methoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24783683
N-(3,4-dimethoxyphenethyl)-3,3-diphenylpropan-1-amine hydrochloride
CID 44659013
4-[[3-(4-Ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 58993517
(3,3-Diphenylpropyl)[2-(4-methoxyphenyl)-1-methylethyl]amine
CID 2846382
3-(2-methoxyphenyl)-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 2945722

Frequently Asked Questions

What is the IUPAC name of N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine?
The IUPAC name of N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine (CID 123725264) is N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine.
What is the SMILES notation for N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine?
The canonical SMILES for N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine is CCCCNCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine?
The InChIKey is IIFCEAZJNWUDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6NO2/c1-2-3-15-34-19-25(18-20-9-5-4-6-10-20,21-11-7-13-23(16-21)35-26(28,29)30)22-12-8-14-24(17-22)36-27(31,32)33/h4-14,16-17,34H,2-3,15,18-19H2,1H3.
What are the key properties of N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine?
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine has a molecular weight of 511.51 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine is sourced from PubChem (CID 123725264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).