2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid

C18H14F6O3 — CID 87529286

IUPAC2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1C(C(OCc1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H14F6O3/c19-17(20,21)14(12-8-4-5-9-13(12)16(25)26)15(18(22,23)24)27-10-11-6-2-1-3-7-11/h1-9,14-15H,10H2,(H,25,26)
InChIKeyIYFBVLVGHJIXKQ-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.18
Rot. Bonds6

About 2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid

2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid (PubChem CID 87529286) has the molecular formula C18H14F6O3 and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid
PubChem CID87529286
Molecular FormulaC18H14F6O3
Molecular Weight392.30 g/mol
Exact Mass392.08
IUPAC Name2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1C(C(OCc1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H14F6O3/c19-17(20,21)14(12-8-4-5-9-13(12)16(25)26)15(18(22,23)24)27-10-11-6-2-1-3-7-11/h1-9,14-15H,10H2,(H,25,26)
InChIKeyIYFBVLVGHJIXKQ-UHFFFAOYSA-N
XLogP5.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
2-methylpropyl 3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 170096210
2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 23450801
2,2-difluoro-3-phenyl-3-phenylmethoxypropanoic acid
CID 139665547
benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate
CID 121340314
2-fluoro-3-(phenylmethoxymethyl)benzoic acid
CID 107119649
2-amino-3-(2-phenylmethoxypropanoyl)benzoic acid
CID 67687851
trimethyl-[(3S)-4,4,4-trifluoro-3-phenylmethoxybut-1-ynyl]silane
CID 11781130
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid
CID 87183466
phthalic acid;hydrobromide
CID 71236392
1-(2-bromophenyl)-2,2-bis(phenylmethoxy)ethanone
CID 70048792

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid?
The IUPAC name of 2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid (CID 87529286) is 2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid.
What is the SMILES notation for 2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid?
The canonical SMILES for 2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid is O=C(O)c1ccccc1C(C(OCc1ccccc1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid?
The InChIKey is IYFBVLVGHJIXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O3/c19-17(20,21)14(12-8-4-5-9-13(12)16(25)26)15(18(22,23)24)27-10-11-6-2-1-3-7-11/h1-9,14-15H,10H2,(H,25,26).
What are the key properties of 2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid?
2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid has a molecular weight of 392.30 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,4,4,4-hexafluoro-3-phenylmethoxybutan-2-yl)benzoic acid is sourced from PubChem (CID 87529286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).