1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid

C12H21F3N2O2 — CID 65075762

IUPAC1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid
SMILESCC(C)N1CCCC(NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H21F3N2O2/c1-9(2)17-6-3-4-11(5-7-17,10(18)19)16-8-12(13,14)15/h9,16H,3-8H2,1-2H3,(H,18,19)
InChIKeyJGTVGRQIKZQDAP-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.86
Rot. Bonds4

About 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid

1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid (PubChem CID 65075762) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid
PubChem CID65075762
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid
SMILESCC(C)N1CCCC(NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H21F3N2O2/c1-9(2)17-6-3-4-11(5-7-17,10(18)19)16-8-12(13,14)15/h9,16H,3-8H2,1-2H3,(H,18,19)
InChIKeyJGTVGRQIKZQDAP-UHFFFAOYSA-N
XLogP1.86
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-2-(methylamino)-5-[methyl(2,2,2-trifluoroethyl)amino]pentanoic acid
CID 61915128
2-(Ethylamino)-2-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]pentanoic acid
CID 61915129
2-Methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)pentanoic acid
CID 61915318
2-Methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-2-(propan-2-ylamino)pentanoic acid
CID 61915319
2-(Cyclopropylamino)-2-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]pentanoic acid
CID 61915320
2-(Cyclopropylamino)-2-methyl-5-[propyl(2,2,2-trifluoroethyl)amino]pentanoic acid
CID 61916198
2-Methyl-2-(methylamino)-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pentanoic acid
CID 61918393
2-(Ethylamino)-2-methyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pentanoic acid
CID 61918394
2-Methyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]-2-(propylamino)pentanoic acid
CID 61918590
2-Methyl-2-(propan-2-ylamino)-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pentanoic acid
CID 61918591
2-(Cyclopropylamino)-2-methyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pentanoic acid
CID 61918592
5-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-2-(methylamino)pentanoic acid
CID 61918790

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
The IUPAC name of 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid (CID 65075762) is 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid is CC(C)N1CCCC(NCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
The InChIKey is JGTVGRQIKZQDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-9(2)17-6-3-4-11(5-7-17,10(18)19)16-8-12(13,14)15/h9,16H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid?
1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid has a molecular weight of 282.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carboxylic acid is sourced from PubChem (CID 65075762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).