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

C14H24F3N5 — CID 99831957

IUPAC(2S)-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-/m0/s1
InChIKeySBEHPKUYSVFUNI-LBPRGKRZSA-N
MW319.38 g/mol
LogP3.03
Rot. Bonds5

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

(2S)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane (PubChem CID 99831957) has the molecular formula C14H24F3N5 and a molecular weight of 319.38 g/mol. Its IUPAC name is (2S)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane.

Molecular Properties

Compound Name(2S)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
PubChem CID99831957
Molecular FormulaC14H24F3N5
Molecular Weight319.38 g/mol
Exact Mass319.20
IUPAC Name(2S)-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-/m0/s1
InChIKeySBEHPKUYSVFUNI-LBPRGKRZSA-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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Related Compounds

1-[[1-(2,2,2-Trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine
CID 119039656
(2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 99831958
(2R)-2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 100633502
(2S)-2-cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 100633514
(5aR,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine
CID 100633667
(5aS,9aS)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine
CID 100633678
(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane
CID 100698513
(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane
CID 100698523
2-Cyclohexyl-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 119039654
2-(2-Methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 119039655
1-[[2-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane
CID 119039822
1-cyclohexyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]ethanamine
CID 121590712

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane?
The IUPAC name of (2S)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane (CID 99831957) is (2S)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane.
What is the SMILES notation for (2S)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane?
The canonical SMILES for (2S)-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 (2S)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane?
The InChIKey is SBEHPKUYSVFUNI-LBPRGKRZSA-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-/m0/s1.
What are the key properties of (2S)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane?
(2S)-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 (2S)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane is sourced from PubChem (CID 99831957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).