(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane

C15H26F2N4 — CID 100698513

IUPAC(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane
SMILESCC(C)C[C@@H]1CCCCCN1Cc1ncnn1CC(F)F
InChIInChI=1S/C15H26F2N4/c1-12(2)8-13-6-4-3-5-7-20(13)10-15-18-11-19-21(15)9-14(16)17/h11-14H,3-10H2,1-2H3/t13-/m0/s1
InChIKeyYGUXNEWCRDTPRA-ZDUSSCGKSA-N
MW300.40 g/mol
LogP3.33
Rot. Bonds6

About (2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane

(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane (PubChem CID 100698513) has the molecular formula C15H26F2N4 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane.

Molecular Properties

Compound Name(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane
PubChem CID100698513
Molecular FormulaC15H26F2N4
Molecular Weight300.40 g/mol
Exact Mass300.21
IUPAC Name(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane
SMILESCC(C)C[C@@H]1CCCCCN1Cc1ncnn1CC(F)F
InChIInChI=1S/C15H26F2N4/c1-12(2)8-13-6-4-3-5-7-20(13)10-15-18-11-19-21(15)9-14(16)17/h11-14H,3-10H2,1-2H3/t13-/m0/s1
InChIKeyYGUXNEWCRDTPRA-ZDUSSCGKSA-N
XLogP3.33
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane with MolForge

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Related Compounds

N-{[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-N-methylpropan-2-amine
CID 72866390
N-ethyl-2-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 86803544
(1S)-1-cyclohexyl-N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine
CID 100709430
(2S)-2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 124735460
(2S)-2-(2-cyclohexyl-1,2,4-triazol-3-yl)-1-methylazepane
CID 129619997
(1S)-1-cyclopentyl-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 137992965
1-(2,2-Difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole
CID 126500044
(2S)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 99831957
(2R)-2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepane
CID 99831958
(2R)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 100698483
(2S)-2-cyclohexyl-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 100698493
(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane
CID 100698523

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane?
The IUPAC name of (2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane (CID 100698513) is (2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane.
What is the SMILES notation for (2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane?
The canonical SMILES for (2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane is CC(C)C[C@@H]1CCCCCN1Cc1ncnn1CC(F)F.
What is the InChIKey of (2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane?
The InChIKey is YGUXNEWCRDTPRA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26F2N4/c1-12(2)8-13-6-4-3-5-7-20(13)10-15-18-11-19-21(15)9-14(16)17/h11-14H,3-10H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane?
(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane has a molecular weight of 300.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane is sourced from PubChem (CID 100698513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).