methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate

C15H15ClF3NO3 — CID 76857262

IUPACmethyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate
SMILESCOC(=O)CCCNC(=O)C=Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H15ClF3NO3/c1-23-14(22)3-2-8-20-13(21)7-4-10-9-11(15(17,18)19)5-6-12(10)16/h4-7,9H,2-3,8H2,1H3,(H,20,21)
InChIKeyMFZVGORSTIIEHL-UHFFFAOYSA-N
MW349.74 g/mol
LogP3.44
Rot. Bonds6

About methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate

methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate (PubChem CID 76857262) has the molecular formula C15H15ClF3NO3 and a molecular weight of 349.74 g/mol. Its IUPAC name is methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate
PubChem CID76857262
Molecular FormulaC15H15ClF3NO3
Molecular Weight349.74 g/mol
Exact Mass349.07
IUPAC Namemethyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate
SMILESCOC(=O)CCCNC(=O)C=Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H15ClF3NO3/c1-23-14(22)3-2-8-20-13(21)7-4-10-9-11(15(17,18)19)5-6-12(10)16/h4-7,9H,2-3,8H2,1H3,(H,20,21)
InChIKeyMFZVGORSTIIEHL-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 75982125
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959642
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 75881381
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 163644683
4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46541711
5-[3-(2,5-dichlorophenyl)prop-2-enoylamino]pentanoic acid
CID 76931623
methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
CID 43052706
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide
CID 55717356
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 55676176
methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate
CID 102534511
2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate
CID 76870565

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate?
The IUPAC name of methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate (CID 76857262) is methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate.
What is the SMILES notation for methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate?
The canonical SMILES for methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate is COC(=O)CCCNC(=O)C=Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate?
The InChIKey is MFZVGORSTIIEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO3/c1-23-14(22)3-2-8-20-13(21)7-4-10-9-11(15(17,18)19)5-6-12(10)16/h4-7,9H,2-3,8H2,1H3,(H,20,21).
What are the key properties of methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate?
methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate has a molecular weight of 349.74 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate is sourced from PubChem (CID 76857262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).