1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane

C9H17F3N2 — CID 155312343

IUPAC1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane
SMILESCC(C)N1CCCN(C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2/c1-8(2)13-4-3-5-14(7-6-13)9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyCUWWGSNLCDFNDZ-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.92
Rot. Bonds1

About 1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane

1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane (PubChem CID 155312343) has the molecular formula C9H17F3N2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane
PubChem CID155312343
Molecular FormulaC9H17F3N2
Molecular Weight210.24 g/mol
Exact Mass210.13
IUPAC Name1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane
SMILESCC(C)N1CCCN(C(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2/c1-8(2)13-4-3-5-14(7-6-13)9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyCUWWGSNLCDFNDZ-UHFFFAOYSA-N
XLogP1.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-4-propan-2-yl-1,4-diazepane
CID 155701545
1-(1,2-difluoropropyl)-4-(trifluoromethyl)piperazine
CID 155217298
fluoroform;1-propan-2-ylpyrrolidine
CID 169177583
1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;1-propan-2-ylpiperidine
CID 161180929
ethane;1-propan-2-ylpyrrolidine
CID 167557798
ethane;methane;1-propan-2-ylazetidine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 167622043
1-propan-2-ylpiperidine;hydrobromide
CID 44887258
ethane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 177140338
N-(2-fluoroethyl)-2-(4-propan-2-ylpiperazin-1-yl)propan-2-amine
CID 126486742
1-pentan-3-yl-4-propan-2-yl-1,4-diazepane
CID 168909794
N,N-dimethylmethanamine;1-propan-2-ylpyrrolidine
CID 177158830
ethene;1-propan-2-ylpiperidine
CID 177325228

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane (CID 155312343) is 1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane is CC(C)N1CCCN(C(F)(F)F)CC1.
What is the InChIKey of 1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane?
The InChIKey is CUWWGSNLCDFNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2/c1-8(2)13-4-3-5-14(7-6-13)9(10,11)12/h8H,3-7H2,1-2H3.
What are the key properties of 1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane?
1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane has a molecular weight of 210.24 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 155312343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).