methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride

C10H10Cl2F3NO3 — CID 171208232

IUPACmethyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1ccc(OC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C10H9ClF3NO3.ClH/c1-17-9(16)8(15)5-2-3-7(6(11)4-5)18-10(12,13)14;/h2-4,8H,15H2,1H3;1H/t8-;/m0./s1
InChIKeyWFMOOFUTZYOAKR-QRPNPIFTSA-N
MW320.09 g/mol
LogP2.83
Rot. Bonds3

About methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride

methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride (PubChem CID 171208232) has the molecular formula C10H10Cl2F3NO3 and a molecular weight of 320.09 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
PubChem CID171208232
Molecular FormulaC10H10Cl2F3NO3
Molecular Weight320.09 g/mol
Exact Mass319.00
IUPAC Namemethyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1ccc(OC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C10H9ClF3NO3.ClH/c1-17-9(16)8(15)5-2-3-7(6(11)4-5)18-10(12,13)14;/h2-4,8H,15H2,1H3;1H/t8-;/m0./s1
InChIKeyWFMOOFUTZYOAKR-QRPNPIFTSA-N
XLogP2.83
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.09
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-amino-2-(3-chloro-4-methoxyphenyl)acetate
CID 7278759
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 155903191
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242411
methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
CID 171263526
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171263517
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311761
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312474
methyl (2R)-2-amino-2-(4-chloro-3-methoxyphenyl)acetate
CID 171230748
methyl 2-amino-2-(4-chloro-3-methylphenyl)acetate
CID 130059187
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227788
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride
CID 171263537

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride (CID 171208232) is methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride is COC(=O)[C@@H](N)c1ccc(OC(F)(F)F)c(Cl)c1.Cl.
What is the InChIKey of methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride?
The InChIKey is WFMOOFUTZYOAKR-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H9ClF3NO3.ClH/c1-17-9(16)8(15)5-2-3-7(6(11)4-5)18-10(12,13)14;/h2-4,8H,15H2,1H3;1H/t8-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride?
methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride has a molecular weight of 320.09 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride is sourced from PubChem (CID 171208232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).