4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine

C20H21F6NO — CID 11538693

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine
SMILESCNCCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H21F6NO/c1-27-8-7-16(15-5-3-2-4-6-15)13-28-12-14-9-17(19(21,22)23)11-18(10-14)20(24,25)26/h2-6,9-11,16,27H,7-8,12-13H2,1H3
InChIKeyKVWDKYKYNHDFQU-UHFFFAOYSA-N
MW405.38 g/mol
LogP5.63
Rot. Bonds8

About 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine

4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine (PubChem CID 11538693) has the molecular formula C20H21F6NO and a molecular weight of 405.38 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine
PubChem CID11538693
Molecular FormulaC20H21F6NO
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine
SMILESCNCCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H21F6NO/c1-27-8-7-16(15-5-3-2-4-6-15)13-28-12-14-9-17(19(21,22)23)11-18(10-14)20(24,25)26/h2-6,9-11,16,27H,7-8,12-13H2,1H3
InChIKeyKVWDKYKYNHDFQU-UHFFFAOYSA-N
XLogP5.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)-N-(2-methoxyethyl)cyclopentanamine
CID 9891865
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10047566
(R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-N-benzyl-3-phenylcyclobutanamine
CID 10128366
cis-N-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-acetamide
CID 10173872
(R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-phenylcyclobutanamine
CID 10216430
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-methyl-4-phenyl-piperidine
CID 10502796
(S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-phenylpiperidine
CID 11712457
(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-N-ethyl-2-(4-fluorophenyl)cyclopentanamine
CID 22885691
(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)-N-methylcyclopentanamine
CID 22885692
Fludorex
CID 27139
2-({[3,5-Bis(trifluoromethyl)phenyl]methoxy}methyl)-2-phenylpiperidine
CID 44346206
(+/-)-trans-3-(3,5-bis(trifluoromethyl)benzyloxy)-N-methyl-2-phenylcyclopentanamine
CID 44415550

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine (CID 11538693) is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine is CNCCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine?
The InChIKey is KVWDKYKYNHDFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6NO/c1-27-8-7-16(15-5-3-2-4-6-15)13-28-12-14-9-17(19(21,22)23)11-18(10-14)20(24,25)26/h2-6,9-11,16,27H,7-8,12-13H2,1H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine?
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine has a molecular weight of 405.38 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-methyl-3-phenylbutan-1-amine is sourced from PubChem (CID 11538693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).