3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine

C20H18F7NO — CID 73320138

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine
SMILESFc1ccccc1C1CNCC1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F7NO/c21-18-4-2-1-3-16(18)17-9-28-8-13(17)11-29-10-12-5-14(19(22,23)24)7-15(6-12)20(25,26)27/h1-7,13,17,28H,8-11H2
InChIKeyFBYGSSNMJIFDQH-UHFFFAOYSA-N
MW421.36 g/mol
LogP5.38
Rot. Bonds5

About 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine

3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine (PubChem CID 73320138) has the molecular formula C20H18F7NO and a molecular weight of 421.36 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine
PubChem CID73320138
Molecular FormulaC20H18F7NO
Molecular Weight421.36 g/mol
Exact Mass421.13
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine
SMILESFc1ccccc1C1CNCC1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F7NO/c21-18-4-2-1-3-16(18)17-9-28-8-13(17)11-29-10-12-5-14(19(22,23)24)7-15(6-12)20(25,26)27/h1-7,13,17,28H,8-11H2
InChIKeyFBYGSSNMJIFDQH-UHFFFAOYSA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 52917329
(3R,4R)-3-(fluoromethyl)-4-(2-fluorophenyl)pyrrolidine
CID 129492988
[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]methanol
CID 25220547
(3S,4R)-4-(4-fluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]piperidine
CID 52917913
(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(2-methylphenyl)piperidine
CID 11596867
(3R,4R)-3-[(3,5-dibromophenyl)methoxymethyl]-4-phenylpyrrolidine
CID 68875094
2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylpiperazine
CID 22393872
(3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine
CID 58633749
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
CID 11669243
2-[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]acetonitrile
CID 24752606
(3aS,4S,7R,7aR)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-7-methyl-4-phenyl-2,3,3a,5,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-7-ol
CID 15504688
tert-butyl (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine-1-carboxylate
CID 89380615

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine (CID 73320138) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine is Fc1ccccc1C1CNCC1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine?
The InChIKey is FBYGSSNMJIFDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F7NO/c21-18-4-2-1-3-16(18)17-9-28-8-13(17)11-29-10-12-5-14(19(22,23)24)7-15(6-12)20(25,26)27/h1-7,13,17,28H,8-11H2.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine?
3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine has a molecular weight of 421.36 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidine is sourced from PubChem (CID 73320138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).