2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid

C13H10F7NO3 — CID 72975437

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F7NO3/c14-11(15,12(16,17)13(18,19)20)10(24)21-8(9(22)23)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,21,24)(H,22,23)
InChIKeyWQIUWPXBEHWYBX-UHFFFAOYSA-N
MW361.21 g/mol
LogP2.63
Rot. Bonds6

About 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid

2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid (PubChem CID 72975437) has the molecular formula C13H10F7NO3 and a molecular weight of 361.21 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
PubChem CID72975437
Molecular FormulaC13H10F7NO3
Molecular Weight361.21 g/mol
Exact Mass361.05
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F7NO3/c14-11(15,12(16,17)13(18,19)20)10(24)21-8(9(22)23)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,21,24)(H,22,23)
InChIKeyWQIUWPXBEHWYBX-UHFFFAOYSA-N
XLogP2.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 11473902
tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719469
heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719472
2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid
CID 167835410
(2R)-3-phenyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoic acid
CID 16681607
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
(2R)-2-[(2-amino-2-ethylbutanoyl)amino]-3-phenylpropanoic acid
CID 103868984
2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
CID 55102814
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid
CID 115432257
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
2-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 62836653
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid (CID 72975437) is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid?
The InChIKey is WQIUWPXBEHWYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F7NO3/c14-11(15,12(16,17)13(18,19)20)10(24)21-8(9(22)23)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,21,24)(H,22,23).
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid?
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid has a molecular weight of 361.21 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 72975437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).