3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid

C13H10ClF3O3 — CID 174375847

IUPAC3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(C1=Cc2cc(Cl)ccc2OC1)C(F)(F)F
InChIInChI=1S/C13H10ClF3O3/c14-9-1-2-11-7(4-9)3-8(6-20-11)10(5-12(18)19)13(15,16)17/h1-4,10H,5-6H2,(H,18,19)
InChIKeyRKVUFJIQXAAPOV-UHFFFAOYSA-N
MW306.67 g/mol
LogP3.77
Rot. Bonds3

About 3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid

3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 174375847) has the molecular formula C13H10ClF3O3 and a molecular weight of 306.67 g/mol. Its IUPAC name is 3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid
PubChem CID174375847
Molecular FormulaC13H10ClF3O3
Molecular Weight306.67 g/mol
Exact Mass306.03
IUPAC Name3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(C1=Cc2cc(Cl)ccc2OC1)C(F)(F)F
InChIInChI=1S/C13H10ClF3O3/c14-9-1-2-11-7(4-9)3-8(6-20-11)10(5-12(18)19)13(15,16)17/h1-4,10H,5-6H2,(H,18,19)
InChIKeyRKVUFJIQXAAPOV-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid
CID 174366380
3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid
CID 174436733
3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid
CID 43242074
6-chloro-2H-chromene-3-carbonyl chloride
CID 2735716
4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid
CID 18709772
2-[(6-chloro-2H-chromene-3-carbonyl)-cyclopropylamino]acetic acid
CID 60827378
(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]pentanoic acid
CID 107563784
6-chloro-N,N-bis(2-hydroxyethyl)-2H-chromene-3-carboxamide
CID 61234889
2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 119346798
N-(1-amino-1-oxopropan-2-yl)-6-chloro-2H-chromene-3-carboxamide
CID 47014819
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)amino]acetate
CID 43408847
6-chloro-N-[(2S)-2-hydroxypropyl]-2H-chromene-3-carboxamide
CID 83059499

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid (CID 174375847) is 3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid is O=C(O)CC(C1=Cc2cc(Cl)ccc2OC1)C(F)(F)F.
What is the InChIKey of 3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is RKVUFJIQXAAPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3O3/c14-9-1-2-11-7(4-9)3-8(6-20-11)10(5-12(18)19)13(15,16)17/h1-4,10H,5-6H2,(H,18,19).
What are the key properties of 3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid?
3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 306.67 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 174375847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).