N-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine

C19H19F6NO — CID 134172341

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine
SMILESCCNC(OC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H19F6NO/c1-3-26-17(13-7-5-4-6-8-13)27-12(2)14-9-15(18(20,21)22)11-16(10-14)19(23,24)25/h4-12,17,26H,3H2,1-2H3
InChIKeyMSQROGVVTVAIQX-UHFFFAOYSA-N
MW391.36 g/mol
LogP6.11
Rot. Bonds6

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine (PubChem CID 134172341) has the molecular formula C19H19F6NO and a molecular weight of 391.36 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine
PubChem CID134172341
Molecular FormulaC19H19F6NO
Molecular Weight391.36 g/mol
Exact Mass391.14
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine
SMILESCCNC(OC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H19F6NO/c1-3-26-17(13-7-5-4-6-8-13)27-12(2)14-9-15(18(20,21)22)11-16(10-14)19(23,24)25/h4-12,17,26H,3H2,1-2H3
InChIKeyMSQROGVVTVAIQX-UHFFFAOYSA-N
XLogP6.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.36
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-((3,5-Bis(trifluoromethyl)phenyl)methoxy)-2-phenylpiperidine
CID 132846
Flumexadol
CID 65774
L-733,060 hydrochloride
CID 11957600
2-(Benzylamino)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647917
2-{[(2-Methylphenyl)methyl]amino}-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647918
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
(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
Fludorex
CID 27139
2-({[3,5-Bis(trifluoromethyl)phenyl]methoxy}methyl)-2-phenylpiperidine
CID 44346206
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-(2-methylphenyl)ethyl]piperazine
CID 44358516

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine (CID 134172341) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine is CCNC(OC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine?
The InChIKey is MSQROGVVTVAIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6NO/c1-3-26-17(13-7-5-4-6-8-13)27-12(2)14-9-15(18(20,21)22)11-16(10-14)19(23,24)25/h4-12,17,26H,3H2,1-2H3.
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine has a molecular weight of 391.36 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy-phenylmethyl]ethanamine is sourced from PubChem (CID 134172341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).