(3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid

C8H7F3O3 — CID 129375360

IUPAC(3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid
SMILESO=C(O)C[C@@H](c1ccco1)C(F)(F)F
InChIInChI=1S/C8H7F3O3/c9-8(10,11)5(4-7(12)13)6-2-1-3-14-6/h1-3,5H,4H2,(H,12,13)/t5-/m0/s1
InChIKeyNPXKINXWFNNZQO-YFKPBYRVSA-N
MW208.13 g/mol
LogP2.40
Rot. Bonds3

About (3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid

(3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid (PubChem CID 129375360) has the molecular formula C8H7F3O3 and a molecular weight of 208.13 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid
PubChem CID129375360
Molecular FormulaC8H7F3O3
Molecular Weight208.13 g/mol
Exact Mass208.03
IUPAC Name(3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid
SMILESO=C(O)C[C@@H](c1ccco1)C(F)(F)F
InChIInChI=1S/C8H7F3O3/c9-8(10,11)5(4-7(12)13)6-2-1-3-14-6/h1-3,5H,4H2,(H,12,13)/t5-/m0/s1
InChIKeyNPXKINXWFNNZQO-YFKPBYRVSA-N
XLogP2.40
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(furan-2-yl)-3-hydroxypropanoic acid
CID 69050344
(2R)-2-(furan-2-yl)butanedioic acid
CID 919498
(3R)-3-amino-3-(furan-2-yl)propanoic acid;hydrochloride
CID 155903198
(1S)-2,2,2-trifluoro-1-(furan-2-yl)ethanol
CID 7171782
4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid
CID 82534716
2-(furan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 166000301
(3S)-3-amino-2,2-difluoro-3-(furan-2-yl)propan-1-ol
CID 130700545
2-(furan-2-yl)propanedioic acid
CID 19790856
(3R)-3-[(2,2-diphenylacetyl)amino]-3-(furan-2-yl)propanoic acid
CID 2235057
3-(furan-2-yl)-3-(2H-tetrazol-5-yl)propanoic acid
CID 82126582
(3S)-3-(furan-2-yl)-3-(2-methoxyphenyl)propanoic acid
CID 743102
(E)-3-amino-5-(furan-2-yl)pent-4-enoic acid
CID 55255644

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid?
The IUPAC name of (3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid (CID 129375360) is (3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid is O=C(O)C[C@@H](c1ccco1)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid?
The InChIKey is NPXKINXWFNNZQO-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H7F3O3/c9-8(10,11)5(4-7(12)13)6-2-1-3-14-6/h1-3,5H,4H2,(H,12,13)/t5-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid?
(3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid has a molecular weight of 208.13 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid is sourced from PubChem (CID 129375360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).