2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H21BrF6N2O2 — CID 86670933

IUPAC2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc(OC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c(Br)c1
InChIInChI=1S/C21H21BrF6N2O2/c22-17-11-15(29)5-6-18(17)32-16-7-9-30(10-8-16)12-13-1-3-14(4-2-13)19(31,20(23,24)25)21(26,27)28/h1-6,11,16,31H,7-10,12,29H2
InChIKeyALEBVPWPNITESJ-UHFFFAOYSA-N
MW527.30 g/mol
LogP5.39
Rot. Bonds5

About 2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 86670933) has the molecular formula C21H21BrF6N2O2 and a molecular weight of 527.30 g/mol. Its IUPAC name is 2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID86670933
Molecular FormulaC21H21BrF6N2O2
Molecular Weight527.30 g/mol
Exact Mass526.07
IUPAC Name2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc(OC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c(Br)c1
InChIInChI=1S/C21H21BrF6N2O2/c22-17-11-15(29)5-6-18(17)32-16-7-9-30(10-8-16)12-13-1-3-14(4-2-13)19(31,20(23,24)25)21(26,27)28/h1-6,11,16,31H,7-10,12,29H2
InChIKeyALEBVPWPNITESJ-UHFFFAOYSA-N
XLogP5.39
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.30
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline
CID 62916334
(4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone
CID 86670979
4-(1-benzylpyrrolidin-3-yl)oxy-3-fluoroaniline
CID 62916163
[4-[[4-(2,4-difluorophenoxy)piperidin-1-yl]methyl]phenyl]methanol
CID 110008205
4-[(4-fluoropiperidin-1-yl)methyl]aniline
CID 68980822
[1-[(4-aminophenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
CID 19363752
2-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 46829260
3-fluoro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxybenzamide
CID 143718334
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 142744624
2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyethanamine
CID 82689141
N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide
CID 59175900
(3-bromo-4-cyclopentyloxyphenyl)methanol
CID 63051302

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 86670933) is 2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1ccc(OC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c(Br)c1.
What is the InChIKey of 2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is ALEBVPWPNITESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF6N2O2/c22-17-11-15(29)5-6-18(17)32-16-7-9-30(10-8-16)12-13-1-3-14(4-2-13)19(31,20(23,24)25)21(26,27)28/h1-6,11,16,31H,7-10,12,29H2.
What are the key properties of 2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 527.30 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-amino-2-bromophenoxy)piperidin-1-yl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 86670933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).