chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate

C10H9ClF3NO3 — CID 142758189

IUPACchloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESN[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)OCl
InChIInChI=1S/C10H9ClF3NO3/c11-18-9(16)8(15)5-6-1-3-7(4-2-6)17-10(12,13)14/h1-4,8H,5,15H2/t8-/m0/s1
InChIKeySMSXNZSEGBSPSF-QMMMGPOBSA-N
MW283.63 g/mol
LogP2.15
Rot. Bonds4

About chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate

chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 142758189) has the molecular formula C10H9ClF3NO3 and a molecular weight of 283.63 g/mol. Its IUPAC name is chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namechloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
PubChem CID142758189
Molecular FormulaC10H9ClF3NO3
Molecular Weight283.63 g/mol
Exact Mass283.02
IUPAC Namechloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESN[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)OCl
InChIInChI=1S/C10H9ClF3NO3/c11-18-9(16)8(15)5-6-1-3-7(4-2-6)17-10(12,13)14/h1-4,8H,5,15H2/t8-/m0/s1
InChIKeySMSXNZSEGBSPSF-QMMMGPOBSA-N
XLogP2.15
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.63
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate
CID 68815177
2-[4-(2-amino-2-carboxyethyl)phenoxy]-2-fluoropropanedioic acid
CID 4631018
2-amino-3-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 64573058
2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 104512947
(2S)-2-amino-3-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288372
1-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 62608696
(2R)-2-amino-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 54757279
2-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258868
dimethyl (2S,3R)-2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methyl]butanedioate
CID 59432804
4-methyl-5-[4-(trifluoromethoxy)phenyl]pentan-2-amine
CID 64718513
1,1-dimethoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 79492941
3-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61258869

Frequently Asked Questions

What is the IUPAC name of chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate (CID 142758189) is chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate is N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)OCl.
What is the InChIKey of chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is SMSXNZSEGBSPSF-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9ClF3NO3/c11-18-9(16)8(15)5-6-1-3-7(4-2-6)17-10(12,13)14/h1-4,8H,5,15H2/t8-/m0/s1.
What are the key properties of chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate?
chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 283.63 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 142758189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).