[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine

C19H15BrF9N3 — CID 87158405

IUPAC[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine
SMILESNCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br
InChIInChI=1S/C19H15BrF9N3/c20-15-10(8-30)1-2-14(31-15)32-4-3-16(9-32,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-7H,3-4,8-9,30H2
InChIKeyDHDZGMAKEROUNS-UHFFFAOYSA-N
MW536.24 g/mol
LogP6.05
Rot. Bonds3

About [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine

[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine (PubChem CID 87158405) has the molecular formula C19H15BrF9N3 and a molecular weight of 536.24 g/mol. Its IUPAC name is [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine
PubChem CID87158405
Molecular FormulaC19H15BrF9N3
Molecular Weight536.24 g/mol
Exact Mass535.03
IUPAC Name[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine
SMILESNCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br
InChIInChI=1S/C19H15BrF9N3/c20-15-10(8-30)1-2-14(31-15)32-4-3-16(9-32,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-7H,3-4,8-9,30H2
InChIKeyDHDZGMAKEROUNS-UHFFFAOYSA-N
XLogP6.05
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.24
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine?
The IUPAC name of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine (CID 87158405) is [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine.
What is the SMILES notation for [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine?
The canonical SMILES for [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine is NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br.
What is the InChIKey of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine?
The InChIKey is DHDZGMAKEROUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF9N3/c20-15-10(8-30)1-2-14(31-15)32-4-3-16(9-32,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-7H,3-4,8-9,30H2.
What are the key properties of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine?
[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine has a molecular weight of 536.24 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine is sourced from PubChem (CID 87158405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).