3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid

C14H14F3NO3 — CID 77099530

IUPAC3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CNC(=O)CCC(F)(F)F)c1
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)7-6-12(19)18-9-11-3-1-2-10(8-11)4-5-13(20)21/h1-5,8H,6-7,9H2,(H,18,19)(H,20,21)
InChIKeyWLRKXHWQRNFUBT-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.74
Rot. Bonds6

About 3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid

3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid (PubChem CID 77099530) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
PubChem CID77099530
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CNC(=O)CCC(F)(F)F)c1
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)7-6-12(19)18-9-11-3-1-2-10(8-11)4-5-13(20)21/h1-5,8H,6-7,9H2,(H,18,19)(H,20,21)
InChIKeyWLRKXHWQRNFUBT-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115949663
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141
(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
CID 82958307
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 91780010
3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906056
3-[3-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 77057754
3-[3-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907769
3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906046
3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906033
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide
CID 72880913

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid (CID 77099530) is 3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(CNC(=O)CCC(F)(F)F)c1.
What is the InChIKey of 3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is WLRKXHWQRNFUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-14(16,17)7-6-12(19)18-9-11-3-1-2-10(8-11)4-5-13(20)21/h1-5,8H,6-7,9H2,(H,18,19)(H,20,21).
What are the key properties of 3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid?
3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid has a molecular weight of 301.26 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77099530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).