1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid

C13H12F3NO3 — CID 115912909

IUPAC1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(CC(F)(F)F)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)7-10(18)17-9-3-1-8(2-4-9)12(5-6-12)11(19)20/h1-4H,5-7H2,(H,17,18)(H,19,20)
InChIKeyDULQWXPEOJCYBM-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.69
Rot. Bonds4

About 1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid

1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 115912909) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID115912909
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(CC(F)(F)F)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)7-10(18)17-9-3-1-8(2-4-9)12(5-6-12)11(19)20/h1-4H,5-7H2,(H,17,18)(H,19,20)
InChIKeyDULQWXPEOJCYBM-UHFFFAOYSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 115912899
1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557929
1-[4-(3-methoxypropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557940
1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557931
1-[4-[[2-(propylamino)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115913919
1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913942
1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912872
1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 16777039
1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944
1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912886
N-(4-acetylphenyl)-3,3,3-trifluoropropanamide
CID 24695395

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid (CID 115912909) is 1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid is O=C(CC(F)(F)F)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DULQWXPEOJCYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c14-13(15,16)7-10(18)17-9-3-1-8(2-4-9)12(5-6-12)11(19)20/h1-4H,5-7H2,(H,17,18)(H,19,20).
What are the key properties of 1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115912909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).