1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid

C16H19F5O3 — CID 178085434

IUPAC1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCC1(C(F)(F)F)CCCC(C(=O)O)C1.COc1cccc(F)c1F
InChIInChI=1S/C9H13F3O2.C7H6F2O/c1-8(9(10,11)12)4-2-3-6(5-8)7(13)14;1-10-6-4-2-3-5(8)7(6)9/h6H,2-5H2,1H3,(H,13,14);2-4H,1H3
InChIKeyBUWWJYITSIEUDJ-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.80
Rot. Bonds2

About 1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid

1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 178085434) has the molecular formula C16H19F5O3 and a molecular weight of 354.32 g/mol. Its IUPAC name is 1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID178085434
Molecular FormulaC16H19F5O3
Molecular Weight354.32 g/mol
Exact Mass354.13
IUPAC Name1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCC1(C(F)(F)F)CCCC(C(=O)O)C1.COc1cccc(F)c1F
InChIInChI=1S/C9H13F3O2.C7H6F2O/c1-8(9(10,11)12)4-2-3-6(5-8)7(13)14;1-10-6-4-2-3-5(8)7(6)9/h6H,2-5H2,1H3,(H,13,14);2-4H,1H3
InChIKeyBUWWJYITSIEUDJ-UHFFFAOYSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane
CID 171794666
cyclobutyl-(2-fluoro-3-methoxyphenyl)methanone
CID 82807656
(5R,7S)-2-(2,3-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid
CID 123255049
1-(2-fluoro-6-methoxybenzoyl)piperidine-3-carboxylic acid
CID 65432629
1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide
CID 177192836
1-(2-fluoro-6-methoxybenzoyl)piperidine-4-carboxylic acid
CID 65432243
methyl 1-(2-fluoro-6-methoxyphenyl)-3-hydroxycyclobutane-1-carboxylate
CID 170913631
(2-fluoro-3-methoxyphenyl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 105123623
N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene
CID 177192646
1-[1-(2-fluoro-6-methoxyphenyl)cyclopropyl]ethanone
CID 83808664
cis-(1S,3R)-3-[(2-fluoro-6-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675723
1,2-difluoro-3-methoxybenzene;methyl 5-methyloxolane-2-carboxylate
CID 178082904

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 178085434) is 1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid is CC1(C(F)(F)F)CCCC(C(=O)O)C1.COc1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is BUWWJYITSIEUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2.C7H6F2O/c1-8(9(10,11)12)4-2-3-6(5-8)7(13)14;1-10-6-4-2-3-5(8)7(6)9/h6H,2-5H2,1H3,(H,13,14);2-4H,1H3.
What are the key properties of 1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 354.32 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-methoxybenzene;3-methyl-3-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178085434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).