(2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane

C14H24F3N5 — CID 99831958

IUPAC(2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
SMILESCC(C)C[C@H]1CCCCCN1Cc1nnnn1CC(F)(F)F
InChIInChI=1S/C14H24F3N5/c1-11(2)8-12-6-4-3-5-7-21(12)9-13-18-19-20-22(13)10-14(15,16)17/h11-12H,3-10H2,1-2H3/t12-/m1/s1
InChIKeySBEHPKUYSVFUNI-GFCCVEGCSA-N
MW319.38 g/mol
LogP3.03
Rot. Bonds5

About (2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane

(2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane (PubChem CID 99831958) has the molecular formula C14H24F3N5 and a molecular weight of 319.38 g/mol. Its IUPAC name is (2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane.

Molecular Properties

Compound Name(2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
PubChem CID99831958
Molecular FormulaC14H24F3N5
Molecular Weight319.38 g/mol
Exact Mass319.20
IUPAC Name(2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
SMILESCC(C)C[C@H]1CCCCCN1Cc1nnnn1CC(F)(F)F
InChIInChI=1S/C14H24F3N5/c1-11(2)8-12-6-4-3-5-7-21(12)9-13-18-19-20-22(13)10-14(15,16)17/h11-12H,3-10H2,1-2H3/t12-/m1/s1
InChIKeySBEHPKUYSVFUNI-GFCCVEGCSA-N
XLogP3.03
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane?
The IUPAC name of (2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane (CID 99831958) is (2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane.
What is the SMILES notation for (2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane?
The canonical SMILES for (2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane is CC(C)C[C@H]1CCCCCN1Cc1nnnn1CC(F)(F)F.
What is the InChIKey of (2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane?
The InChIKey is SBEHPKUYSVFUNI-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H24F3N5/c1-11(2)8-12-6-4-3-5-7-21(12)9-13-18-19-20-22(13)10-14(15,16)17/h11-12H,3-10H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane?
(2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane has a molecular weight of 319.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane is sourced from PubChem (CID 99831958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).