2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide

C12H21F3N4 — CID 103370640

IUPAC2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN1CCN(CC2CC2)CC1)C(F)(F)F
InChIInChI=1S/C12H21F3N4/c13-12(14,15)10(11(16)17)8-19-5-3-18(4-6-19)7-9-1-2-9/h9-10H,1-8H2,(H3,16,17)
InChIKeyBKUURAPLBAEBLY-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.13
Rot. Bonds5

About 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide

2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103370640) has the molecular formula C12H21F3N4 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103370640
Molecular FormulaC12H21F3N4
Molecular Weight278.32 g/mol
Exact Mass278.17
IUPAC Name2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN1CCN(CC2CC2)CC1)C(F)(F)F
InChIInChI=1S/C12H21F3N4/c13-12(14,15)10(11(16)17)8-19-5-3-18(4-6-19)7-9-1-2-9/h9-10H,1-8H2,(H3,16,17)
InChIKeyBKUURAPLBAEBLY-UHFFFAOYSA-N
XLogP1.13
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide (CID 103370640) is 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(CN1CCN(CC2CC2)CC1)C(F)(F)F.
What is the InChIKey of 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is BKUURAPLBAEBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4/c13-12(14,15)10(11(16)17)8-19-5-3-18(4-6-19)7-9-1-2-9/h9-10H,1-8H2,(H3,16,17).
What are the key properties of 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide?
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 278.32 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).