N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide

C9H17F3N2 — CID 63176726

IUPACN-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide
SMILES[H]/N=C(\CCC)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H17F3N2/c1-4-5-8(13)14(7(2)3)6-9(10,11)12/h7,13H,4-6H2,1-3H3/b13-8+
InChIKeyMNVZSPZRJNURPQ-MDWZMJQESA-N
MW210.24 g/mol
LogP3.04
Rot. Bonds4

About N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide

N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide (PubChem CID 63176726) has the molecular formula C9H17F3N2 and a molecular weight of 210.24 g/mol. Its IUPAC name is N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide.

Molecular Properties

Compound NameN-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide
PubChem CID63176726
Molecular FormulaC9H17F3N2
Molecular Weight210.24 g/mol
Exact Mass210.13
IUPAC NameN-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide
SMILES[H]/N=C(\CCC)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H17F3N2/c1-4-5-8(13)14(7(2)3)6-9(10,11)12/h7,13H,4-6H2,1-3H3/b13-8+
InChIKeyMNVZSPZRJNURPQ-MDWZMJQESA-N
XLogP3.04
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide?
The IUPAC name of N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide (CID 63176726) is N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide.
What is the SMILES notation for N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide?
The canonical SMILES for N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide is [H]/N=C(\CCC)N(CC(F)(F)F)C(C)C.
What is the InChIKey of N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide?
The InChIKey is MNVZSPZRJNURPQ-MDWZMJQESA-N. The full InChI is InChI=1S/C9H17F3N2/c1-4-5-8(13)14(7(2)3)6-9(10,11)12/h7,13H,4-6H2,1-3H3/b13-8+.
What are the key properties of N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide?
N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide has a molecular weight of 210.24 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanimidamide is sourced from PubChem (CID 63176726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).