3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride

C18H17ClF4O2 — CID 175588043

IUPAC3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
SMILESCc1ccccc1-c1cc(C(F)(F)F)c(F)c(CCC(=O)O)c1C.Cl
InChIInChI=1S/C18H16F4O2.ClH/c1-10-5-3-4-6-12(10)14-9-15(18(20,21)22)17(19)13(11(14)2)7-8-16(23)24;/h3-6,9H,7-8H2,1-2H3,(H,23,24);1H
InChIKeyGRUMGCCYNJFANT-UHFFFAOYSA-N
MW376.78 g/mol
LogP5.57
Rot. Bonds4

About 3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride

3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride (PubChem CID 175588043) has the molecular formula C18H17ClF4O2 and a molecular weight of 376.78 g/mol. Its IUPAC name is 3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
PubChem CID175588043
Molecular FormulaC18H17ClF4O2
Molecular Weight376.78 g/mol
Exact Mass376.09
IUPAC Name3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
SMILESCc1ccccc1-c1cc(C(F)(F)F)c(F)c(CCC(=O)O)c1C.Cl
InChIInChI=1S/C18H16F4O2.ClH/c1-10-5-3-4-6-12(10)14-9-15(18(20,21)22)17(19)13(11(14)2)7-8-16(23)24;/h3-6,9H,7-8H2,1-2H3,(H,23,24);1H
InChIKeyGRUMGCCYNJFANT-UHFFFAOYSA-N
XLogP5.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.78
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoic acid
CID 167131153
ethyl 3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate;methanamine
CID 156728416
3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride
CID 175327063
ethyl 3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]propanoate
CID 167131143
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
3-(2-fluoro-6-hydroxy-3-methylphenyl)propanoic acid
CID 84668059
3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid
CID 175027747
3-[2,3-difluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 67079520
3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid
CID 115091900
3-[5-methyl-4-(2-methylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 82478385
3-[5,7-dimethyl-2-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 84643492
3-(2-ethyl-6-methylphenyl)propanoic acid
CID 82158159

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride (CID 175588043) is 3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride is Cc1ccccc1-c1cc(C(F)(F)F)c(F)c(CCC(=O)O)c1C.Cl.
What is the InChIKey of 3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is GRUMGCCYNJFANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4O2.ClH/c1-10-5-3-4-6-12(10)14-9-15(18(20,21)22)17(19)13(11(14)2)7-8-16(23)24;/h3-6,9H,7-8H2,1-2H3,(H,23,24);1H.
What are the key properties of 3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 376.78 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-6-methyl-5-(2-methylphenyl)-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 175588043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).