(2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine

C16H16ClF3N4 — CID 89441548

IUPAC(2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine
SMILES[H]/N=C(\[C@@H](CCc1ccccc1)NCl)n1cc(C(F)(F)F)cc/c1=N\[H]
InChIInChI=1S/C16H16ClF3N4/c17-23-13(8-6-11-4-2-1-3-5-11)15(22)24-10-12(16(18,19)20)7-9-14(24)21/h1-5,7,9-10,13,21-23H,6,8H2/b21-14+,22-15+/t13-/m1/s1
InChIKeyUUHMYERMNLAUMI-KFXDHBHHSA-N
MW356.78 g/mol
LogP3.56
Rot. Bonds5

About (2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine

(2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine (PubChem CID 89441548) has the molecular formula C16H16ClF3N4 and a molecular weight of 356.78 g/mol. Its IUPAC name is (2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine
PubChem CID89441548
Molecular FormulaC16H16ClF3N4
Molecular Weight356.78 g/mol
Exact Mass356.10
IUPAC Name(2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine
SMILES[H]/N=C(\[C@@H](CCc1ccccc1)NCl)n1cc(C(F)(F)F)cc/c1=N\[H]
InChIInChI=1S/C16H16ClF3N4/c17-23-13(8-6-11-4-2-1-3-5-11)15(22)24-10-12(16(18,19)20)7-9-14(24)21/h1-5,7,9-10,13,21-23H,6,8H2/b21-14+,22-15+/t13-/m1/s1
InChIKeyUUHMYERMNLAUMI-KFXDHBHHSA-N
XLogP3.56
TPSA64.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine?
The IUPAC name of (2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine (CID 89441548) is (2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine is [H]/N=C(\[C@@H](CCc1ccccc1)NCl)n1cc(C(F)(F)F)cc/c1=N\[H].
What is the InChIKey of (2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine?
The InChIKey is UUHMYERMNLAUMI-KFXDHBHHSA-N. The full InChI is InChI=1S/C16H16ClF3N4/c17-23-13(8-6-11-4-2-1-3-5-11)15(22)24-10-12(16(18,19)20)7-9-14(24)21/h1-5,7,9-10,13,21-23H,6,8H2/b21-14+,22-15+/t13-/m1/s1.
What are the key properties of (2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine?
(2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine has a molecular weight of 356.78 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-chloro-1-imino-1-[2-imino-5-(trifluoromethyl)-1-pyridinyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 89441548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).