5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid

C19H12BrF3O3 — CID 13454965

IUPAC5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(Br)c(OCc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C19H12BrF3O3/c20-17-14-5-2-6-15(18(24)25)13(14)7-8-16(17)26-10-11-3-1-4-12(9-11)19(21,22)23/h1-9H,10H2,(H,24,25)
InChIKeyOHZJZIVHLLWXAK-UHFFFAOYSA-N
MW425.20 g/mol
LogP5.90
Rot. Bonds4

About 5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid

5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid (PubChem CID 13454965) has the molecular formula C19H12BrF3O3 and a molecular weight of 425.20 g/mol. Its IUPAC name is 5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid
PubChem CID13454965
Molecular FormulaC19H12BrF3O3
Molecular Weight425.20 g/mol
Exact Mass423.99
IUPAC Name5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(Br)c(OCc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C19H12BrF3O3/c20-17-14-5-2-6-15(18(24)25)13(14)7-8-16(17)26-10-11-3-1-4-12(9-11)19(21,22)23/h1-9H,10H2,(H,24,25)
InChIKeyOHZJZIVHLLWXAK-UHFFFAOYSA-N
XLogP5.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.20
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(trifluoromethyl)phenanthrene-1-carboxylic acid
CID 625892
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 23450801
2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid
CID 88887329
2-oxo-1-[[3-(trifluoromethyl)phenyl]methoxy]pyridine-3-carboxylic acid
CID 82108139
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
4-bromo-3-[[3-(trifluoromethyl)phenyl]methoxy]aniline
CID 103009232
3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one
CID 57379959
5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine-3-carboxylic acid
CID 63851691
2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406723
1-ethyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627169
2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid
CID 15574688

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid?
The IUPAC name of 5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid (CID 13454965) is 5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid is O=C(O)c1cccc2c(Br)c(OCc3cccc(C(F)(F)F)c3)ccc12.
What is the InChIKey of 5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid?
The InChIKey is OHZJZIVHLLWXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3O3/c20-17-14-5-2-6-15(18(24)25)13(14)7-8-16(17)26-10-11-3-1-4-12(9-11)19(21,22)23/h1-9H,10H2,(H,24,25).
What are the key properties of 5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid?
5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid has a molecular weight of 425.20 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid is sourced from PubChem (CID 13454965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).