ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate

C18H15Cl2F3N2O3 — CID 42583543

IUPACethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H15Cl2F3N2O3/c1-2-28-16(27)17(18(21,22)23,24-12-8-9-13(19)14(20)10-12)25-15(26)11-6-4-3-5-7-11/h3-10,24H,2H2,1H3,(H,25,26)/t17-/m1/s1
InChIKeyIRMSFQRVUKKHPK-QGZVFWFLSA-N
MW435.23 g/mol
LogP4.66
Rot. Bonds6

About ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate

ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate (PubChem CID 42583543) has the molecular formula C18H15Cl2F3N2O3 and a molecular weight of 435.23 g/mol. Its IUPAC name is ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
PubChem CID42583543
Molecular FormulaC18H15Cl2F3N2O3
Molecular Weight435.23 g/mol
Exact Mass434.04
IUPAC Nameethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H15Cl2F3N2O3/c1-2-28-16(27)17(18(21,22)23,24-12-8-9-13(19)14(20)10-12)25-15(26)11-6-4-3-5-7-11/h3-10,24H,2H2,1H3,(H,25,26)/t17-/m1/s1
InChIKeyIRMSFQRVUKKHPK-QGZVFWFLSA-N
XLogP4.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl 2-(3,4-dichloroanilino)-3,3,3-trifluoro-2-(furan-2-carbonylamino)propanoate
CID 2817935
ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
CID 42555442
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 563571
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
CID 4294357
ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
CID 4103973
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 16764104
ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 7037481

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate (CID 42583543) is ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate is CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(Cl)c(Cl)c1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate?
The InChIKey is IRMSFQRVUKKHPK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O3/c1-2-28-16(27)17(18(21,22)23,24-12-8-9-13(19)14(20)10-12)25-15(26)11-6-4-3-5-7-11/h3-10,24H,2H2,1H3,(H,25,26)/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate?
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate has a molecular weight of 435.23 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 42583543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).