1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane

C14H19F3N2 — CID 103371881

IUPAC1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCCc1ccc(N2CCNCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C14H19F3N2/c1-2-11-3-5-13(6-4-11)19-8-7-18-9-12(10-19)14(15,16)17/h3-6,12,18H,2,7-10H2,1H3
InChIKeyFSXAGWWVMWTWAI-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.84
Rot. Bonds2

About 1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane

1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103371881) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103371881
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCCc1ccc(N2CCNCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C14H19F3N2/c1-2-11-3-5-13(6-4-11)19-8-7-18-9-12(10-19)14(15,16)17/h3-6,12,18H,2,7-10H2,1H3
InChIKeyFSXAGWWVMWTWAI-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane (CID 103371881) is 1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane is CCc1ccc(N2CCNCC(C(F)(F)F)C2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is FSXAGWWVMWTWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2/c1-2-11-3-5-13(6-4-11)19-8-7-18-9-12(10-19)14(15,16)17/h3-6,12,18H,2,7-10H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane?
1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 272.31 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103371881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).