1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C11H12BrF3N2 — CID 114043042

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESNC1CCN(c2cc(C(F)(F)F)ccc2Br)C1
InChIInChI=1S/C11H12BrF3N2/c12-9-2-1-7(11(13,14)15)5-10(9)17-4-3-8(16)6-17/h1-2,5,8H,3-4,6,16H2
InChIKeyDSISEUUMKACUQT-UHFFFAOYSA-N
MW309.13 g/mol
LogP3.01
Rot. Bonds1

About 1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine

1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 114043042) has the molecular formula C11H12BrF3N2 and a molecular weight of 309.13 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID114043042
Molecular FormulaC11H12BrF3N2
Molecular Weight309.13 g/mol
Exact Mass308.01
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESNC1CCN(c2cc(C(F)(F)F)ccc2Br)C1
InChIInChI=1S/C11H12BrF3N2/c12-9-2-1-7(11(13,14)15)5-10(9)17-4-3-8(16)6-17/h1-2,5,8H,3-4,6,16H2
InChIKeyDSISEUUMKACUQT-UHFFFAOYSA-N
XLogP3.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 114043042) is 1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine is NC1CCN(c2cc(C(F)(F)F)ccc2Br)C1.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is DSISEUUMKACUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2/c12-9-2-1-7(11(13,14)15)5-10(9)17-4-3-8(16)6-17/h1-2,5,8H,3-4,6,16H2.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 309.13 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 114043042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).