5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid

C14H11Cl2F3O2 — CID 90342672

IUPAC5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid
SMILESC#CC(CCCC(=O)O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C14H11Cl2F3O2/c1-2-13(14(17,18)19,5-3-4-12(20)21)9-6-10(15)8-11(16)7-9/h1,6-8H,3-5H2,(H,20,21)
InChIKeyDVXSIIRXPDPMTR-UHFFFAOYSA-N
MW339.14 g/mol
LogP4.68
Rot. Bonds5

About 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid

5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid (PubChem CID 90342672) has the molecular formula C14H11Cl2F3O2 and a molecular weight of 339.14 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid
PubChem CID90342672
Molecular FormulaC14H11Cl2F3O2
Molecular Weight339.14 g/mol
Exact Mass338.01
IUPAC Name5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid
SMILESC#CC(CCCC(=O)O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C14H11Cl2F3O2/c1-2-13(14(17,18)19,5-3-4-12(20)21)9-6-10(15)8-11(16)7-9/h1,6-8H,3-5H2,(H,20,21)
InChIKeyDVXSIIRXPDPMTR-UHFFFAOYSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid
CID 90342785
4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid
CID 117108467
3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate
CID 131741388
(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol
CID 89415630
6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid
CID 116698763
5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116698761
5,5,6,6,6-pentafluorohexanoic acid
CID 12017059
2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile
CID 89488115
5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid
CID 115484263
4-(4-chloro-2,6-difluorophenyl)butanoic acid
CID 117341296
5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid
CID 57186636
5-(4-chlorophenyl)-5-phenylhexanoic acid
CID 70553770

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid?
The IUPAC name of 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid (CID 90342672) is 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid?
The canonical SMILES for 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid is C#CC(CCCC(=O)O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid?
The InChIKey is DVXSIIRXPDPMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3O2/c1-2-13(14(17,18)19,5-3-4-12(20)21)9-6-10(15)8-11(16)7-9/h1,6-8H,3-5H2,(H,20,21).
What are the key properties of 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid?
5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid has a molecular weight of 339.14 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid is sourced from PubChem (CID 90342672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).