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

C14H14F3NO3 — CID 77064719

IUPAC3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1C(=O)NCCC(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-9-2-3-10(4-5-12(19)20)8-11(9)13(21)18-7-6-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,21)(H,19,20)
InChIKeyFHXSYCPEGDLBHI-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.78
Rot. Bonds5

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

3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 77064719) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID77064719
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1C(=O)NCCC(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-9-2-3-10(4-5-12(19)20)8-11(9)13(21)18-7-6-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,21)(H,19,20)
InChIKeyFHXSYCPEGDLBHI-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.78
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

3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064809
(E)-3-[4-methyl-3-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 106331156
3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064776
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 82940753
3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064834
3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996669
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134621890
3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064845
(E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 114267138
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid (CID 77064719) is 3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid is Cc1ccc(C=CC(=O)O)cc1C(=O)NCCC(F)(F)F.
What is the InChIKey of 3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is FHXSYCPEGDLBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-9-2-3-10(4-5-12(19)20)8-11(9)13(21)18-7-6-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid?
3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 301.26 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77064719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).