N-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C14H18BrF3N2O2 — CID 69278327

IUPACN-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(CNC2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17BrN2.C2HF3O2/c13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12;3-2(4,5)1(6)7/h1-4,12,14-15H,5-9H2;(H,6,7)
InChIKeyGYJFDDIMLFWEHY-UHFFFAOYSA-N
MW383.21 g/mol
LogP2.92
Rot. Bonds3

About N-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

N-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 69278327) has the molecular formula C14H18BrF3N2O2 and a molecular weight of 383.21 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID69278327
Molecular FormulaC14H18BrF3N2O2
Molecular Weight383.21 g/mol
Exact Mass382.05
IUPAC NameN-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(CNC2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17BrN2.C2HF3O2/c13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12;3-2(4,5)1(6)7/h1-4,12,14-15H,5-9H2;(H,6,7)
InChIKeyGYJFDDIMLFWEHY-UHFFFAOYSA-N
XLogP2.92
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-Bromophenyl)ethyl]azetidine, trifluoroacetic acid
CID 177799326
Ethyl 4-[(4-bromobenzyl)amino]-1-piperidinecarboxylate
CID 6456265
3-[(4-Bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436043
1-[(3-Fluorophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 22182398
1-[(4-Fluorophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 22182408
1-[(2-Fluorophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 22182411
2-[(4-Bromo-2-fluorophenyl)methylamino]acetic acid
CID 43173928
N-[(1S)-1-(4-Bromophenyl)-2,2,2-trifluoroethyl]-L-leucine
CID 57446946
(S)-2-((S)-1-(4-bromophenyl)-2,2,2-trifluoroethylamino)-4-fluoro-4-methylpentanoic acid
CID 57446948
N-[1-(4-Bromophenyl)-2,2,2-trifluoroethyl]-L-leucine
CID 57551934
2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid
CID 66930085
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2-difluoroethyl]amino]-4-methylpentanoic acid
CID 67298678

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 69278327) is N-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is Brc1ccc(CNC2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GYJFDDIMLFWEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2.C2HF3O2/c13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12;3-2(4,5)1(6)7/h1-4,12,14-15H,5-9H2;(H,6,7).
What are the key properties of N-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
N-[(4-bromophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 383.21 g/mol, XLogP of 2.92, 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]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69278327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).