N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine

C13H16BrF3N2 — CID 43680385

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(Nc2ccc(Br)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H16BrF3N2/c1-19-6-4-9(5-7-19)18-10-2-3-12(14)11(8-10)13(15,16)17/h2-3,8-9,18H,4-7H2,1H3
InChIKeyNFGFMQDTSNFERU-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.97
Rot. Bonds2

About N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine

N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine (PubChem CID 43680385) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
PubChem CID43680385
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
SMILESCN1CCC(Nc2ccc(Br)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H16BrF3N2/c1-19-6-4-9(5-7-19)18-10-2-3-12(14)11(8-10)13(15,16)17/h2-3,8-9,18H,4-7H2,1H3
InChIKeyNFGFMQDTSNFERU-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine (CID 43680385) is N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine is CN1CCC(Nc2ccc(Br)c(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine?
The InChIKey is NFGFMQDTSNFERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c1-19-6-4-9(5-7-19)18-10-2-3-12(14)11(8-10)13(15,16)17/h2-3,8-9,18H,4-7H2,1H3.
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine?
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine has a molecular weight of 337.18 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 43680385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).