N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C15H18BrF3N2O3 — CID 69278324

IUPACN-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccc(Br)cc1)C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17BrN2O.C2HF3O2/c14-12-3-1-10(2-4-12)9-16-13(17)11-5-7-15-8-6-11;3-2(4,5)1(6)7/h1-4,11,15H,5-9H2,(H,16,17);(H,6,7)
InChIKeyXOVIAPVUPCWOCV-UHFFFAOYSA-N
MW411.22 g/mol
LogP2.70
Rot. Bonds3

About N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69278324) has the molecular formula C15H18BrF3N2O3 and a molecular weight of 411.22 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69278324
Molecular FormulaC15H18BrF3N2O3
Molecular Weight411.22 g/mol
Exact Mass410.05
IUPAC NameN-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccc(Br)cc1)C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17BrN2O.C2HF3O2/c14-12-3-1-10(2-4-12)9-16-13(17)11-5-7-15-8-6-11;3-2(4,5)1(6)7/h1-4,11,15H,5-9H2,(H,16,17);(H,6,7)
InChIKeyXOVIAPVUPCWOCV-UHFFFAOYSA-N
XLogP2.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Bromo-benzyl)-piperidine-4-carboxylic acid diethylamide
CID 654738
N-benzyl-1-[3-(4-bromophenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 72068021
1-(4-Bromobenzyl)piperidine-4-carboxamide
CID 783332
1-(4-bromobenzoyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 25471469
N-[(3-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 51119791
N-[(4-bromophenyl)methyl]-3-piperidin-4-ylpropanamide
CID 62210145
(Z)-6-[(1R,6S)-6-[[(4-bromo-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid
CID 59956751
N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanecarboxamide
CID 60290763
n-[1-(4-Bromophenyl)-2,2,2-trifluoroethyl] isobutyramide
CID 67191855
Tert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 68540892
Tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 68542321
N-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 69278327

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 69278324) is N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccc(Br)cc1)C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XOVIAPVUPCWOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O.C2HF3O2/c14-12-3-1-10(2-4-12)9-16-13(17)11-5-7-15-8-6-11;3-2(4,5)1(6)7/h1-4,11,15H,5-9H2,(H,16,17);(H,6,7).
What are the key properties of N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 411.22 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69278324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).