N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine

C13H14F3N3 — CID 135986984

IUPACN-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine
SMILESC=CC/N=C1\CCN(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C13H14F3N3/c1-2-7-17-12-6-8-19(18-12)11-5-3-4-10(9-11)13(14,15)16/h2-5,9H,1,6-8H2,(H,17,18)
InChIKeyRBTCNSSFPWJQKQ-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.00
Rot. Bonds3

About N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine

N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine (PubChem CID 135986984) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine.

Molecular Properties

Compound NameN-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine
PubChem CID135986984
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC NameN-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine
SMILESC=CC/N=C1\CCN(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C13H14F3N3/c1-2-7-17-12-6-8-19(18-12)11-5-3-4-10(9-11)13(14,15)16/h2-5,9H,1,6-8H2,(H,17,18)
InChIKeyRBTCNSSFPWJQKQ-UHFFFAOYSA-N
XLogP3.00
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-[1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-ylidene]thiourea
CID 135401667
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
1-prop-2-enyl-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 79286115
5-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 142916061
3-prop-2-enyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione
CID 45382279
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
N,N-diethyl-N'-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimidamide
CID 2843464
1-[3-(trifluoromethyl)phenyl]-2H-imidazole
CID 158517979
1-[(1R)-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171291315
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine?
The IUPAC name of N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine (CID 135986984) is N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine.
What is the SMILES notation for N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine?
The canonical SMILES for N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine is C=CC/N=C1\CCN(c2cccc(C(F)(F)F)c2)N1.
What is the InChIKey of N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine?
The InChIKey is RBTCNSSFPWJQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-2-7-17-12-6-8-19(18-12)11-5-3-4-10(9-11)13(14,15)16/h2-5,9H,1,6-8H2,(H,17,18).
What are the key properties of N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine?
N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine has a molecular weight of 269.27 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyrazolidin-3-imine is sourced from PubChem (CID 135986984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).