ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate

C15H16ClF6NO3 — CID 118242129

IUPACethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](NCl)c1cc(C(F)(F)F)cc(C(C)(O)C(F)(F)F)c1
InChIInChI=1S/C15H16ClF6NO3/c1-3-26-12(24)7-11(23-16)8-4-9(13(2,25)15(20,21)22)6-10(5-8)14(17,18)19/h4-6,11,23,25H,3,7H2,1-2H3/t11-,13?/m0/s1
InChIKeyURADTGKRMHDZAG-AMGKYWFPSA-N
MW407.74 g/mol
LogP4.21
Rot. Bonds6

About ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate

ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 118242129) has the molecular formula C15H16ClF6NO3 and a molecular weight of 407.74 g/mol. Its IUPAC name is ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate
PubChem CID118242129
Molecular FormulaC15H16ClF6NO3
Molecular Weight407.74 g/mol
Exact Mass407.07
IUPAC Nameethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](NCl)c1cc(C(F)(F)F)cc(C(C)(O)C(F)(F)F)c1
InChIInChI=1S/C15H16ClF6NO3/c1-3-26-12(24)7-11(23-16)8-4-9(13(2,25)15(20,21)22)6-10(5-8)14(17,18)19/h4-6,11,23,25H,3,7H2,1-2H3/t11-,13?/m0/s1
InChIKeyURADTGKRMHDZAG-AMGKYWFPSA-N
XLogP4.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.74
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351279
methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351334
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 166849501
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate
CID 166849504
ethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoropropanoate;hydrochloride
CID 171239012
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209
3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 173252522
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 87395828

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate (CID 118242129) is ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C[C@H](NCl)c1cc(C(F)(F)F)cc(C(C)(O)C(F)(F)F)c1.
What is the InChIKey of ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is URADTGKRMHDZAG-AMGKYWFPSA-N. The full InChI is InChI=1S/C15H16ClF6NO3/c1-3-26-12(24)7-11(23-16)8-4-9(13(2,25)15(20,21)22)6-10(5-8)14(17,18)19/h4-6,11,23,25H,3,7H2,1-2H3/t11-,13?/m0/s1.
What are the key properties of ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate?
ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 407.74 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(chloroamino)-3-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 118242129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).