2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid

C10H13F3O4 — CID 22715203

IUPAC2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H13F3O4/c11-10(12,13)6-3-1-2-5(4-6)7(8(14)15)9(16)17/h5-7H,1-4H2,(H,14,15)(H,16,17)
InChIKeyYXRBJVRPFMBSKF-UHFFFAOYSA-N
MW254.20 g/mol
LogP2.14
Rot. Bonds3

About 2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid

2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid (PubChem CID 22715203) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid
PubChem CID22715203
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Name2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H13F3O4/c11-10(12,13)6-3-1-2-5(4-6)7(8(14)15)9(16)17/h5-7H,1-4H2,(H,14,15)(H,16,17)
InChIKeyYXRBJVRPFMBSKF-UHFFFAOYSA-N
XLogP2.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-propan-2-yl-3-(trifluoromethyl)cyclohexane
CID 146632246
1-(1-bromoethyl)-3-(trifluoromethyl)cyclohexane
CID 66471870
cyclohexyl-[3-(trifluoromethyl)cyclohexyl]methanamine
CID 105079907
3-amino-1,1,1-trifluoro-3-[3-(trifluoromethyl)cyclohexyl]propan-2-ol
CID 87873280
trans-(1R,3R)-3-(trifluoromethyl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
CID 39870295
cis-(1R,3S)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 90020228
cis-(1S,3R)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 130860648
3-methyl-1-[3-(trifluoromethyl)cyclohexyl]but-3-en-1-amine
CID 105163124
3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid
CID 129470119
N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]cyclobutanecarboxamide
CID 94606396
2-amino-2-(3-tert-butylcyclohexyl)acetic acid
CID 90418156
3-[[3-(trifluoromethyl)cyclohexyl]amino]butanamide
CID 113250164

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid?
The IUPAC name of 2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid (CID 22715203) is 2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid is O=C(O)C(C(=O)O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid?
The InChIKey is YXRBJVRPFMBSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O4/c11-10(12,13)6-3-1-2-5(4-6)7(8(14)15)9(16)17/h5-7H,1-4H2,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid?
2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid has a molecular weight of 254.20 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid is sourced from PubChem (CID 22715203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).