(Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine

C13H15ClF3N5O3 — CID 142086889

IUPAC(Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine
SMILESO=[N+]([O-])/C=C(/NCC1CCCO1)NNc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C13H15ClF3N5O3/c14-10-4-8(13(15,16)17)5-11(19-10)20-21-12(7-22(23)24)18-6-9-2-1-3-25-9/h4-5,7,9,18,21H,1-3,6H2,(H,19,20)/b12-7-
InChIKeyCVVRORNHFVCXIO-GHXNOFRVSA-N
MW381.74 g/mol
LogP2.51
Rot. Bonds7

About (Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine

(Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine (PubChem CID 142086889) has the molecular formula C13H15ClF3N5O3 and a molecular weight of 381.74 g/mol. Its IUPAC name is (Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine.

Molecular Properties

Compound Name(Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine
PubChem CID142086889
Molecular FormulaC13H15ClF3N5O3
Molecular Weight381.74 g/mol
Exact Mass381.08
IUPAC Name(Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine
SMILESO=[N+]([O-])/C=C(/NCC1CCCO1)NNc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C13H15ClF3N5O3/c14-10-4-8(13(15,16)17)5-11(19-10)20-21-12(7-22(23)24)18-6-9-2-1-3-25-9/h4-5,7,9,18,21H,1-3,6H2,(H,19,20)/b12-7-
InChIKeyCVVRORNHFVCXIO-GHXNOFRVSA-N
XLogP2.51
TPSA101.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine?
The IUPAC name of (Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine (CID 142086889) is (Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine.
What is the SMILES notation for (Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine?
The canonical SMILES for (Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine is O=[N+]([O-])/C=C(/NCC1CCCO1)NNc1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of (Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine?
The InChIKey is CVVRORNHFVCXIO-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H15ClF3N5O3/c14-10-4-8(13(15,16)17)5-11(19-10)20-21-12(7-22(23)24)18-6-9-2-1-3-25-9/h4-5,7,9,18,21H,1-3,6H2,(H,19,20)/b12-7-.
What are the key properties of (Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine?
(Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine has a molecular weight of 381.74 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]hydrazinyl]-2-nitro-N-(oxolan-2-ylmethyl)ethenamine is sourced from PubChem (CID 142086889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).