1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane

C14H25F3N2 — CID 103372083

IUPAC1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane
SMILESCC1(C)C(CN2CCNCC(C(F)(F)F)C2)C1(C)C
InChIInChI=1S/C14H25F3N2/c1-12(2)11(13(12,3)4)9-19-6-5-18-7-10(8-19)14(15,16)17/h10-11,18H,5-9H2,1-4H3
InChIKeyCGUQJZOQXMSRAT-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.75
Rot. Bonds2

About 1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane

1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103372083) has the molecular formula C14H25F3N2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103372083
Molecular FormulaC14H25F3N2
Molecular Weight278.36 g/mol
Exact Mass278.20
IUPAC Name1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane
SMILESCC1(C)C(CN2CCNCC(C(F)(F)F)C2)C1(C)C
InChIInChI=1S/C14H25F3N2/c1-12(2)11(13(12,3)4)9-19-6-5-18-7-10(8-19)14(15,16)17/h10-11,18H,5-9H2,1-4H3
InChIKeyCGUQJZOQXMSRAT-UHFFFAOYSA-N
XLogP2.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane (CID 103372083) is 1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane is CC1(C)C(CN2CCNCC(C(F)(F)F)C2)C1(C)C.
What is the InChIKey of 1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is CGUQJZOQXMSRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2/c1-12(2)11(13(12,3)4)9-19-6-5-18-7-10(8-19)14(15,16)17/h10-11,18H,5-9H2,1-4H3.
What are the key properties of 1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane?
1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 278.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103372083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).