1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine

C12H14BrF3N2 — CID 65492020

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESNC1CCN(c2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H14BrF3N2/c13-9-5-8(12(14,15)16)6-11(7-9)18-3-1-10(17)2-4-18/h5-7,10H,1-4,17H2
InChIKeyGQKHTXOZYMJBTO-UHFFFAOYSA-N
MW323.16 g/mol
LogP3.40
Rot. Bonds1

About 1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine

1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 65492020) has the molecular formula C12H14BrF3N2 and a molecular weight of 323.16 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID65492020
Molecular FormulaC12H14BrF3N2
Molecular Weight323.16 g/mol
Exact Mass322.03
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESNC1CCN(c2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H14BrF3N2/c13-9-5-8(12(14,15)16)6-11(7-9)18-3-1-10(17)2-4-18/h5-7,10H,1-4,17H2
InChIKeyGQKHTXOZYMJBTO-UHFFFAOYSA-N
XLogP3.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine (CID 65492020) is 1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine is NC1CCN(c2cc(Br)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is GQKHTXOZYMJBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2/c13-9-5-8(12(14,15)16)6-11(7-9)18-3-1-10(17)2-4-18/h5-7,10H,1-4,17H2.
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine?
1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 323.16 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 65492020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).