3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid

C14H11F5O3 — CID 174366380

IUPAC3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(C1=Cc2cc(C(F)F)ccc2OC1)C(F)(F)F
InChIInChI=1S/C14H11F5O3/c15-13(16)7-1-2-11-8(3-7)4-9(6-22-11)10(5-12(20)21)14(17,18)19/h1-4,10,13H,5-6H2,(H,20,21)
InChIKeyMJACGRISYYIAIP-UHFFFAOYSA-N
MW322.23 g/mol
LogP4.05
Rot. Bonds4

About 3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid

3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid (PubChem CID 174366380) has the molecular formula C14H11F5O3 and a molecular weight of 322.23 g/mol. Its IUPAC name is 3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid
PubChem CID174366380
Molecular FormulaC14H11F5O3
Molecular Weight322.23 g/mol
Exact Mass322.06
IUPAC Name3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(C1=Cc2cc(C(F)F)ccc2OC1)C(F)(F)F
InChIInChI=1S/C14H11F5O3/c15-13(16)7-1-2-11-8(3-7)4-9(6-22-11)10(5-12(20)21)14(17,18)19/h1-4,10,13H,5-6H2,(H,20,21)
InChIKeyMJACGRISYYIAIP-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid
CID 174375847
3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid
CID 174436733
6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 12018480
(3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid
CID 122587345
3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid
CID 43242074
(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid
CID 90150629
3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid
CID 66479290
(3S)-4,4,4-trifluoro-3-(furan-2-yl)butanoic acid
CID 129375360
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
3-(2H-chromene-3-carbonylamino)butanoic acid
CID 119220849
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258

Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid (CID 174366380) is 3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid is O=C(O)CC(C1=Cc2cc(C(F)F)ccc2OC1)C(F)(F)F.
What is the InChIKey of 3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid?
The InChIKey is MJACGRISYYIAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5O3/c15-13(16)7-1-2-11-8(3-7)4-9(6-22-11)10(5-12(20)21)14(17,18)19/h1-4,10,13H,5-6H2,(H,20,21).
What are the key properties of 3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid?
3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid has a molecular weight of 322.23 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 174366380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).