(3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone

C20H19BrF3NO3 — CID 46029016

IUPAC(3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCCC(OCc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C20H19BrF3NO3/c21-16-4-1-3-15(11-16)19(26)25-10-2-5-18(12-25)27-13-14-6-8-17(9-7-14)28-20(22,23)24/h1,3-4,6-9,11,18H,2,5,10,12-13H2
InChIKeyWPCDQRFTSNQVON-UHFFFAOYSA-N
MW458.27 g/mol
LogP5.17
Rot. Bonds5

About (3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone

(3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone (PubChem CID 46029016) has the molecular formula C20H19BrF3NO3 and a molecular weight of 458.27 g/mol. Its IUPAC name is (3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
PubChem CID46029016
Molecular FormulaC20H19BrF3NO3
Molecular Weight458.27 g/mol
Exact Mass457.05
IUPAC Name(3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCCC(OCc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C20H19BrF3NO3/c21-16-4-1-3-15(11-16)19(26)25-10-2-5-18(12-25)27-13-14-6-8-17(9-7-14)28-20(22,23)24/h1,3-4,6-9,11,18H,2,5,10,12-13H2
InChIKeyWPCDQRFTSNQVON-UHFFFAOYSA-N
XLogP5.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.27
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)-[3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 46029037
(3-chlorophenyl)-[(3S)-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 93223760
(3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 93223609
(2-fluorophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 42844185
[(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93223765
(4-chlorophenyl)-[(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 93223787
(3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone
CID 46028692
(3-chlorophenyl)-[3-[(3-chlorophenyl)methoxy]piperidin-1-yl]methanone
CID 46028796
[3-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 46028899
[(3S)-3-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-(3-methylphenyl)methanone
CID 93223584
2-phenyl-1-[3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]ethanone
CID 42844188
(3-pyrimidin-2-yloxypiperidin-1-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 122257463

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone (CID 46029016) is (3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCCC(OCc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of (3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone?
The InChIKey is WPCDQRFTSNQVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3NO3/c21-16-4-1-3-15(11-16)19(26)25-10-2-5-18(12-25)27-13-14-6-8-17(9-7-14)28-20(22,23)24/h1,3-4,6-9,11,18H,2,5,10,12-13H2.
What are the key properties of (3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone?
(3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone has a molecular weight of 458.27 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 46029016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).