3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine

C6H10F3N3 — CID 162616321

IUPAC3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine
SMILESCC(/N=C/C(N)=CN)C(F)(F)F
InChIInChI=1S/C6H10F3N3/c1-4(6(7,8)9)12-3-5(11)2-10/h2-4H,10-11H2,1H3/b5-2?,12-3+
InChIKeyKSCLTXJLSQMTHF-YHPMNNQPSA-N
MW181.16 g/mol
LogP0.77
Rot. Bonds2

About 3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine

3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine (PubChem CID 162616321) has the molecular formula C6H10F3N3 and a molecular weight of 181.16 g/mol. Its IUPAC name is 3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine.

Molecular Properties

Compound Name3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine
PubChem CID162616321
Molecular FormulaC6H10F3N3
Molecular Weight181.16 g/mol
Exact Mass181.08
IUPAC Name3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine
SMILESCC(/N=C/C(N)=CN)C(F)(F)F
InChIInChI=1S/C6H10F3N3/c1-4(6(7,8)9)12-3-5(11)2-10/h2-4H,10-11H2,1H3/b5-2?,12-3+
InChIKeyKSCLTXJLSQMTHF-YHPMNNQPSA-N
XLogP0.77
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine?
The IUPAC name of 3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine (CID 162616321) is 3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine.
What is the SMILES notation for 3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine?
The canonical SMILES for 3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine is CC(/N=C/C(N)=CN)C(F)(F)F.
What is the InChIKey of 3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine?
The InChIKey is KSCLTXJLSQMTHF-YHPMNNQPSA-N. The full InChI is InChI=1S/C6H10F3N3/c1-4(6(7,8)9)12-3-5(11)2-10/h2-4H,10-11H2,1H3/b5-2?,12-3+.
What are the key properties of 3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine?
3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine has a molecular weight of 181.16 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine is sourced from PubChem (CID 162616321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).