3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid

C12H12F3N3O3 — CID 175951909

IUPAC3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)cc(OC(F)(F)F)c2c1nnn2C
InChIInChI=1S/C12H12F3N3O3/c1-6-7(3-4-9(19)20)5-8(21-12(13,14)15)11-10(6)16-17-18(11)2/h5H,3-4H2,1-2H3,(H,19,20)
InChIKeyHPPXCIMRFFIGHC-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.19
Rot. Bonds4

About 3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid

3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid (PubChem CID 175951909) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is 3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid
PubChem CID175951909
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)cc(OC(F)(F)F)c2c1nnn2C
InChIInChI=1S/C12H12F3N3O3/c1-6-7(3-4-9(19)20)5-8(21-12(13,14)15)11-10(6)16-17-18(11)2/h5H,3-4H2,1-2H3,(H,19,20)
InChIKeyHPPXCIMRFFIGHC-UHFFFAOYSA-N
XLogP2.19
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate
CID 169261420
3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838680
3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid
CID 134640979
3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838581
3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
CID 175951948
3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
CID 134621137
3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 134621121
2-[6-(aminomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118836988
3-(2-carboxyethyl)-4,5-dimethylbenzoic acid
CID 117317911
3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid
CID 134621107
2-[2-amino-6-(aminomethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 119025293
2-[6-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134667065

Frequently Asked Questions

What is the IUPAC name of 3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid?
The IUPAC name of 3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid (CID 175951909) is 3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid is Cc1c(CCC(=O)O)cc(OC(F)(F)F)c2c1nnn2C.
What is the InChIKey of 3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid?
The InChIKey is HPPXCIMRFFIGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c1-6-7(3-4-9(19)20)5-8(21-12(13,14)15)11-10(6)16-17-18(11)2/h5H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid?
3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid has a molecular weight of 303.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 175951909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).