ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate

C19H18F3NO2 — CID 154715512

IUPACethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H](Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H18F3NO2/c1-3-25-18(24)13(2)17(14-7-5-4-6-8-14)23-16-11-9-15(10-12-16)19(20,21)22/h4-12,17,23H,2-3H2,1H3/t17-/m0/s1
InChIKeyALYODIBGNVKWJD-KRWDZBQOSA-N
MW349.35 g/mol
LogP4.98
Rot. Bonds6

About ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate

ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate (PubChem CID 154715512) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate
PubChem CID154715512
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Nameethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H](Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H18F3NO2/c1-3-25-18(24)13(2)17(14-7-5-4-6-8-14)23-16-11-9-15(10-12-16)19(20,21)22/h4-12,17,23H,2-3H2,1H3/t17-/m0/s1
InChIKeyALYODIBGNVKWJD-KRWDZBQOSA-N
XLogP4.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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cyclohexylmethyl 4-(4-acetamidophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57327887
cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57391290
cyclohexylmethyl 4-(4-dimethylaminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57396556
Stk830030
CID 332934
3-[4-({[4-(Trifluoromethyl)phenyl]methyl}amino)phenyl]propanoic acid
CID 24825494
3-(4-{[(3-Fluorophenyl)methyl]amino}phenyl)propanoic acid
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Diethyl [anilino(phenyl)methyl]malonate
CID 2899272
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CID 2962554
3-[4-[[3-(Trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid
CID 54586984
ethyl (2S,6R)-4-anilino-2,6-bis(4-fluorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101562530

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate (CID 154715512) is ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate is C=C(C(=O)OCC)[C@H](Nc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate?
The InChIKey is ALYODIBGNVKWJD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18F3NO2/c1-3-25-18(24)13(2)17(14-7-5-4-6-8-14)23-16-11-9-15(10-12-16)19(20,21)22/h4-12,17,23H,2-3H2,1H3/t17-/m0/s1.
What are the key properties of ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate?
ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate has a molecular weight of 349.35 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(R)-phenyl-[4-(trifluoromethyl)anilino]methyl]prop-2-enoate is sourced from PubChem (CID 154715512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).