1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine

C15H18ClF3N2 — CID 3039744

IUPAC1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine
SMILESCCCCN1CCC/C1=N/c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H18ClF3N2/c1-2-3-8-21-9-4-5-14(21)20-13-7-6-11(16)10-12(13)15(17,18)19/h6-7,10H,2-5,8-9H2,1H3/b20-14-
InChIKeyZLDLCBFILJYHMT-ZHZULCJRSA-N
MW318.77 g/mol
LogP5.28
Rot. Bonds4

About 1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine

1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine (PubChem CID 3039744) has the molecular formula C15H18ClF3N2 and a molecular weight of 318.77 g/mol. Its IUPAC name is 1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine.

Molecular Properties

Compound Name1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine
PubChem CID3039744
Molecular FormulaC15H18ClF3N2
Molecular Weight318.77 g/mol
Exact Mass318.11
IUPAC Name1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine
SMILESCCCCN1CCC/C1=N/c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H18ClF3N2/c1-2-3-8-21-9-4-5-14(21)20-13-7-6-11(16)10-12(13)15(17,18)19/h6-7,10H,2-5,8-9H2,1H3/b20-14-
InChIKeyZLDLCBFILJYHMT-ZHZULCJRSA-N
XLogP5.28
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.77
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine?
The IUPAC name of 1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine (CID 3039744) is 1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine.
What is the SMILES notation for 1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine?
The canonical SMILES for 1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine is CCCCN1CCC/C1=N/c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine?
The InChIKey is ZLDLCBFILJYHMT-ZHZULCJRSA-N. The full InChI is InChI=1S/C15H18ClF3N2/c1-2-3-8-21-9-4-5-14(21)20-13-7-6-11(16)10-12(13)15(17,18)19/h6-7,10H,2-5,8-9H2,1H3/b20-14-.
What are the key properties of 1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine?
1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine has a molecular weight of 318.77 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-2-imine is sourced from PubChem (CID 3039744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).