1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine

C14H14BrF6N — CID 172647999

IUPAC1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine
SMILESFC(F)(F)c1cc(Br)cc(CN2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C14H14BrF6N/c15-12-6-9(5-11(7-12)14(19,20)21)8-22-3-1-10(2-4-22)13(16,17)18/h5-7,10H,1-4,8H2
InChIKeyVAPSXMBRYYBTEM-UHFFFAOYSA-N
MW390.17 g/mol
LogP5.24
Rot. Bonds2

About 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine

1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine (PubChem CID 172647999) has the molecular formula C14H14BrF6N and a molecular weight of 390.17 g/mol. Its IUPAC name is 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine
PubChem CID172647999
Molecular FormulaC14H14BrF6N
Molecular Weight390.17 g/mol
Exact Mass389.02
IUPAC Name1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine
SMILESFC(F)(F)c1cc(Br)cc(CN2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C14H14BrF6N/c15-12-6-9(5-11(7-12)14(19,20)21)8-22-3-1-10(2-4-22)13(16,17)18/h5-7,10H,1-4,8H2
InChIKeyVAPSXMBRYYBTEM-UHFFFAOYSA-N
XLogP5.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.17
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine
CID 138985674
(3R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-3-methoxypyrrolidine
CID 172647841
1-[(3-bromo-5-phenylmethoxyphenyl)methyl]-4-(trifluoromethyl)piperidine
CID 172648004
tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 158272872
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909105
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
3-fluoro-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyridine
CID 171323447
1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 120834544
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125314
1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methylpiperidine
CID 172648437
trimethyl-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]silane
CID 103438463

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine (CID 172647999) is 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine is FC(F)(F)c1cc(Br)cc(CN2CCC(C(F)(F)F)CC2)c1.
What is the InChIKey of 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine?
The InChIKey is VAPSXMBRYYBTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF6N/c15-12-6-9(5-11(7-12)14(19,20)21)8-22-3-1-10(2-4-22)13(16,17)18/h5-7,10H,1-4,8H2.
What are the key properties of 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine?
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine has a molecular weight of 390.17 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 172647999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).