1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride

C15H21BrClF3N2O — CID 120838215

IUPAC1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(Cc2ccc(OC(F)(F)F)c(Br)c2)CC1.Cl
InChIInChI=1S/C15H20BrF3N2O.ClH/c1-10(20)12-4-6-21(7-5-12)9-11-2-3-14(13(16)8-11)22-15(17,18)19;/h2-3,8,10,12H,4-7,9,20H2,1H3;1H
InChIKeyBVXQBUOTLNGQSS-UHFFFAOYSA-N
MW417.70 g/mol
LogP4.33
Rot. Bonds4

About 1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride

1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride (PubChem CID 120838215) has the molecular formula C15H21BrClF3N2O and a molecular weight of 417.70 g/mol. Its IUPAC name is 1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride
PubChem CID120838215
Molecular FormulaC15H21BrClF3N2O
Molecular Weight417.70 g/mol
Exact Mass416.05
IUPAC Name1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(Cc2ccc(OC(F)(F)F)c(Br)c2)CC1.Cl
InChIInChI=1S/C15H20BrF3N2O.ClH/c1-10(20)12-4-6-21(7-5-12)9-11-2-3-14(13(16)8-11)22-15(17,18)19;/h2-3,8,10,12H,4-7,9,20H2,1H3;1H
InChIKeyBVXQBUOTLNGQSS-UHFFFAOYSA-N
XLogP4.33
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.70
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036320
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 55216872
[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120843794
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethanamine
CID 63596526
1-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975773
1-[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 120843364
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103657157
1-[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120838209
9-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120843988
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
1-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975652
1-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975538

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride (CID 120838215) is 1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride is CC(N)C1CCN(Cc2ccc(OC(F)(F)F)c(Br)c2)CC1.Cl.
What is the InChIKey of 1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride?
The InChIKey is BVXQBUOTLNGQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2O.ClH/c1-10(20)12-4-6-21(7-5-12)9-11-2-3-14(13(16)8-11)22-15(17,18)19;/h2-3,8,10,12H,4-7,9,20H2,1H3;1H.
What are the key properties of 1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride?
1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride has a molecular weight of 417.70 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120838215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).