propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid

C21H19F3O3 — CID 163266760

IUPACpropane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
SMILESCCC.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C18H11F3O3.C3H8/c19-18(20,21)13-5-7-14(8-6-13)24-16-3-1-2-11-10-12(17(22)23)4-9-15(11)16;1-3-2/h1-10H,(H,22,23);3H2,1-2H3
InChIKeySKUIPFXMYAGYEV-UHFFFAOYSA-N
MW376.37 g/mol
LogP6.77
Rot. Bonds3

About propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid

propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid (PubChem CID 163266760) has the molecular formula C21H19F3O3 and a molecular weight of 376.37 g/mol. Its IUPAC name is propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Namepropane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
PubChem CID163266760
Molecular FormulaC21H19F3O3
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Namepropane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
SMILESCCC.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C18H11F3O3.C3H8/c19-18(20,21)13-5-7-14(8-6-13)24-16-3-1-2-11-10-12(17(22)23)4-9-15(11)16;1-3-2/h1-10H,(H,22,23);3H2,1-2H3
InChIKeySKUIPFXMYAGYEV-UHFFFAOYSA-N
XLogP6.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;formamide
CID 155713246
N-cyano-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214031
N-(4-aminobutan-2-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214020
N-[(2S)-1-methoxypropan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214013
N-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214156
(4S)-6-amino-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
CID 155223381
N-[(2R,3S)-4-amino-3-hydroxybutan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155223368
(4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
CID 177062751
N-(3-phenyloxetan-3-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214182
N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]acetamide
CID 163266717
ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone
CID 163266741
[6-(2-methoxyethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone
CID 163266718

Frequently Asked Questions

What is the IUPAC name of propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid?
The IUPAC name of propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid (CID 163266760) is propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid is CCC.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1.
What is the InChIKey of propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid?
The InChIKey is SKUIPFXMYAGYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3O3.C3H8/c19-18(20,21)13-5-7-14(8-6-13)24-16-3-1-2-11-10-12(17(22)23)4-9-15(11)16;1-3-2/h1-10H,(H,22,23);3H2,1-2H3.
What are the key properties of propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid?
propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid has a molecular weight of 376.37 g/mol, XLogP of 6.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 163266760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).