5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid

C13H13F3O3 — CID 135073601

IUPAC5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid
SMILESC=C(CCCC(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3O3/c1-9(3-2-4-12(17)18)10-5-7-11(8-6-10)19-13(14,15)16/h5-8H,1-4H2,(H,17,18)
InChIKeyTXUMVNAQADWDKT-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.85
Rot. Bonds6

About 5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid

5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid (PubChem CID 135073601) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid.

Molecular Properties

Compound Name5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid
PubChem CID135073601
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid
SMILESC=C(CCCC(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3O3/c1-9(3-2-4-12(17)18)10-5-7-11(8-6-10)19-13(14,15)16/h5-8H,1-4H2,(H,17,18)
InChIKeyTXUMVNAQADWDKT-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
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4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
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5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418
3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 60988631
2-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 70481934
6-(4-aminooxyphenyl)hept-6-enamide
CID 122605669
3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 119207584
CID 59303798
CID 59303798
phosphanyl-[4-(trifluoromethoxy)phenyl]methanone
CID 170761962
1,1,1-trifluoro-8-phenylnon-8-en-2-one
CID 14435912
3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 115781206

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid?
The IUPAC name of 5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid (CID 135073601) is 5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid.
What is the SMILES notation for 5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid?
The canonical SMILES for 5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid is C=C(CCCC(=O)O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid?
The InChIKey is TXUMVNAQADWDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-9(3-2-4-12(17)18)10-5-7-11(8-6-10)19-13(14,15)16/h5-8H,1-4H2,(H,17,18).
What are the key properties of 5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid?
5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid has a molecular weight of 274.24 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid is sourced from PubChem (CID 135073601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).