(2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid

C10H16F3NO2 — CID 96592346

IUPAC(2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid
SMILESCCN1CCCC[C@H](C(=O)O)[C@H]1C(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-2-14-6-4-3-5-7(9(15)16)8(14)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)/t7-,8-/m0/s1
InChIKeyZUDOWCGEQVUXKC-YUMQZZPRSA-N
MW239.24 g/mol
LogP2.12
Rot. Bonds2

About (2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid

(2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid (PubChem CID 96592346) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is (2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid
PubChem CID96592346
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name(2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid
SMILESCCN1CCCC[C@H](C(=O)O)[C@H]1C(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-2-14-6-4-3-5-7(9(15)16)8(14)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)/t7-,8-/m0/s1
InChIKeyZUDOWCGEQVUXKC-YUMQZZPRSA-N
XLogP2.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid
CID 96592386
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
2-(4-ethyl-3-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63610170
CID 66737893
CID 66737893
2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid
CID 175486493
ethanol;(2S)-1-ethyl-2-methylpiperidine
CID 170618464
(2S,3S)-2-methyl-1-[(2-methylcyclohexyl)methyl]piperidine-3-carboxylic acid
CID 122124967
1-[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]piperidine-4-carboxylic acid
CID 97323784
2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 64816503
3-[2-(trifluoromethyl)piperidin-1-yl]propanoic acid
CID 165436290
2-(4-ethylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 3475386
2-methyl-2-[(2-methylpiperidin-1-yl)methyl]pentanoic acid
CID 62272835

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid (CID 96592346) is (2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid is CCN1CCCC[C@H](C(=O)O)[C@H]1C(F)(F)F.
What is the InChIKey of (2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid?
The InChIKey is ZUDOWCGEQVUXKC-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-2-14-6-4-3-5-7(9(15)16)8(14)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid?
(2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid has a molecular weight of 239.24 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-ethyl-2-(trifluoromethyl)azepane-3-carboxylic acid is sourced from PubChem (CID 96592346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).