[4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate

C10H16F3NO2 — CID 156835232

IUPAC[4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO2/c1-6(14)9(15)16-8-4-2-7(3-5-8)10(11,12)13/h6-8H,2-5,14H2,1H3/t6-,7?,8?/m0/s1
InChIKeyDWSWYVRVZAGIST-KKMMWDRVSA-N
MW239.24 g/mol
LogP2.00
Rot. Bonds2

About [4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate

[4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate (PubChem CID 156835232) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate
PubChem CID156835232
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name[4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO2/c1-6(14)9(15)16-8-4-2-7(3-5-8)10(11,12)13/h6-8H,2-5,14H2,1H3/t6-,7?,8?/m0/s1
InChIKeyDWSWYVRVZAGIST-KKMMWDRVSA-N
XLogP2.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate (CID 156835232) is [4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate?
The InChIKey is DWSWYVRVZAGIST-KKMMWDRVSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-6(14)9(15)16-8-4-2-7(3-5-8)10(11,12)13/h6-8H,2-5,14H2,1H3/t6-,7?,8?/m0/s1.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate?
[4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate has a molecular weight of 239.24 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate is sourced from PubChem (CID 156835232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).