N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine

C9H11ClF3N3 — CID 2794563

IUPACN'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine
SMILESNCCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H11ClF3N3/c10-7-4-6(9(11,12)13)5-16-8(7)15-3-1-2-14/h4-5H,1-3,14H2,(H,15,16)
InChIKeyVWZZHZKVXJMQHL-UHFFFAOYSA-N
MW253.65 g/mol
LogP2.51
Rot. Bonds4

About N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine

N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine (PubChem CID 2794563) has the molecular formula C9H11ClF3N3 and a molecular weight of 253.65 g/mol. Its IUPAC name is N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine
PubChem CID2794563
Molecular FormulaC9H11ClF3N3
Molecular Weight253.65 g/mol
Exact Mass253.06
IUPAC NameN'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine
SMILESNCCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H11ClF3N3/c10-7-4-6(9(11,12)13)5-16-8(7)15-3-1-2-14/h4-5H,1-3,14H2,(H,15,16)
InChIKeyVWZZHZKVXJMQHL-UHFFFAOYSA-N
XLogP2.51
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine?
The IUPAC name of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine (CID 2794563) is N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine is NCCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine?
The InChIKey is VWZZHZKVXJMQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3/c10-7-4-6(9(11,12)13)5-16-8(7)15-3-1-2-14/h4-5H,1-3,14H2,(H,15,16).
What are the key properties of N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine?
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine has a molecular weight of 253.65 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine is sourced from PubChem (CID 2794563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).