ethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine

C11H28FN3 — CID 178170525

IUPACethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine
SMILESCC.CC.CC(C)/N=C/NF.[H]/N=C/CC
InChIInChI=1S/C4H9FN2.C3H7N.2C2H6/c1-4(2)6-3-7-5;1-2-3-4;2*1-2/h3-4H,1-2H3,(H,6,7);3-4H,2H2,1H3;2*1-2H3/b;4-3+;;
InChIKeyZRLJQZFNNCXFCS-NXZCPFRHSA-N
MW221.36 g/mol
LogP4.00
Rot. Bonds3

About ethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine

ethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine (PubChem CID 178170525) has the molecular formula C11H28FN3 and a molecular weight of 221.36 g/mol. Its IUPAC name is ethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine.

Molecular Properties

Compound Nameethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine
PubChem CID178170525
Molecular FormulaC11H28FN3
Molecular Weight221.36 g/mol
Exact Mass221.23
IUPAC Nameethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine
SMILESCC.CC.CC(C)/N=C/NF.[H]/N=C/CC
InChIInChI=1S/C4H9FN2.C3H7N.2C2H6/c1-4(2)6-3-7-5;1-2-3-4;2*1-2/h3-4H,1-2H3,(H,6,7);3-4H,2H2,1H3;2*1-2H3/b;4-3+;;
InChIKeyZRLJQZFNNCXFCS-NXZCPFRHSA-N
XLogP4.00
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.36
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 ethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine?
The IUPAC name of ethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine (CID 178170525) is ethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine.
What is the SMILES notation for ethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine?
The canonical SMILES for ethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine is CC.CC.CC(C)/N=C/NF.[H]/N=C/CC.
What is the InChIKey of ethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine?
The InChIKey is ZRLJQZFNNCXFCS-NXZCPFRHSA-N. The full InChI is InChI=1S/C4H9FN2.C3H7N.2C2H6/c1-4(2)6-3-7-5;1-2-3-4;2*1-2/h3-4H,1-2H3,(H,6,7);3-4H,2H2,1H3;2*1-2H3/b;4-3+;;.
What are the key properties of ethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine?
ethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine has a molecular weight of 221.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-fluoro-N'-propan-2-ylmethanimidamide;propan-1-imine is sourced from PubChem (CID 178170525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).