2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid

C11H15F3O2 — CID 175425299

IUPAC2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid
SMILESCCC(C(=O)O)=C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O2/c1-2-9(10(15)16)7-3-5-8(6-4-7)11(12,13)14/h8H,2-6H2,1H3,(H,15,16)/b9-7-
InChIKeyLQJARWJVYNXPBC-CLFYSBASSA-N
MW236.23 g/mol
LogP3.53
Rot. Bonds2

About 2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid

2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid (PubChem CID 175425299) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid
PubChem CID175425299
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid
SMILESCCC(C(=O)O)=C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O2/c1-2-9(10(15)16)7-3-5-8(6-4-7)11(12,13)14/h8H,2-6H2,1H3,(H,15,16)/b9-7-
InChIKeyLQJARWJVYNXPBC-CLFYSBASSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(trifluoromethyl)cyclohexylidene]propan-2-one
CID 103970892
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid
CID 57374773
(2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid
CID 165441587
2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
CID 105119465
2-(4-tert-butylcyclohexylidene)propanoic acid
CID 10013355
2-methyl-2-[4-(trifluoromethyl)cyclohexyl]propanoic acid
CID 84736757
(2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid
CID 70968445
2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid
CID 79729275
2-aminoacetic acid;1-methyl-4-(trifluoromethyl)cyclohexane
CID 164530893
N-ethyl-N-[4-(trifluoromethyl)cyclohexyl]acetamide
CID 162576485
2-(1-ethylimidazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105115224
1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 60655671

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid?
The IUPAC name of 2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid (CID 175425299) is 2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid is CCC(C(=O)O)=C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid?
The InChIKey is LQJARWJVYNXPBC-CLFYSBASSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-2-9(10(15)16)7-3-5-8(6-4-7)11(12,13)14/h8H,2-6H2,1H3,(H,15,16)/b9-7-.
What are the key properties of 2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid?
2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid has a molecular weight of 236.23 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid is sourced from PubChem (CID 175425299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).