1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane

C9H15F3N2 — CID 163992130

IUPAC1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane
SMILESC=C(N1CCCN(C)CC1)C(F)(F)F
InChIInChI=1S/C9H15F3N2/c1-8(9(10,11)12)14-5-3-4-13(2)6-7-14/h1,3-7H2,2H3
InChIKeyUBNZWEBHSXXANO-UHFFFAOYSA-N
MW208.23 g/mol
LogP1.70
Rot. Bonds1

About 1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane

1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane (PubChem CID 163992130) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane
PubChem CID163992130
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane
SMILESC=C(N1CCCN(C)CC1)C(F)(F)F
InChIInChI=1S/C9H15F3N2/c1-8(9(10,11)12)14-5-3-4-13(2)6-7-14/h1,3-7H2,2H3
InChIKeyUBNZWEBHSXXANO-UHFFFAOYSA-N
XLogP1.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N,N'-trimethyl-N'-(3,3,3-trifluoroprop-1-en-2-yl)ethane-1,2-diamine
CID 143006750
1-Ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 176694705
1-(Cyclopropen-1-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 176694767
1-Methyl-4-prop-1-en-2-yl-1,4-diazepane
CID 21366496
1,1-Dimethyl-4-prop-1-en-2-yl-1,4-diazepan-1-ium
CID 123557890

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane?
The IUPAC name of 1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane (CID 163992130) is 1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane?
The canonical SMILES for 1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane is C=C(N1CCCN(C)CC1)C(F)(F)F.
What is the InChIKey of 1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane?
The InChIKey is UBNZWEBHSXXANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-8(9(10,11)12)14-5-3-4-13(2)6-7-14/h1,3-7H2,2H3.
What are the key properties of 1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane?
1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane has a molecular weight of 208.23 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,4-diazepane is sourced from PubChem (CID 163992130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).