chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid

C30H33ClF8N2O6 — CID 162083073

IUPACchloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
SMILESCCl.CN1CCC(C(=O)O)CC1(C)c1ccc(C(F)(F)F)cc1F.O=C(O)C1CCN(C(=O)O)C(c2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C15H17F4NO2.C14H13F4NO4.CH3Cl/c1-14(8-9(13(21)22)5-6-20(14)2)11-4-3-10(7-12(11)16)15(17,18)19;15-10-6-8(14(16,17)18)1-2-9(10)11-5-7(12(20)21)3-4-19(11)13(22)23;1-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,21,22);1-2,6-7,11H,3-5H2,(H,20,21)(H,22,23);1H3
InChIKeyZCPAWXKUSHVCEB-UHFFFAOYSA-N
MW705.04 g/mol
LogP7.70
Rot. Bonds4

About chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid

chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid (PubChem CID 162083073) has the molecular formula C30H33ClF8N2O6 and a molecular weight of 705.04 g/mol. Its IUPAC name is chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Namechloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
PubChem CID162083073
Molecular FormulaC30H33ClF8N2O6
Molecular Weight705.04 g/mol
Exact Mass704.19
IUPAC Namechloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
SMILESCCl.CN1CCC(C(=O)O)CC1(C)c1ccc(C(F)(F)F)cc1F.O=C(O)C1CCN(C(=O)O)C(c2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C15H17F4NO2.C14H13F4NO4.CH3Cl/c1-14(8-9(13(21)22)5-6-20(14)2)11-4-3-10(7-12(11)16)15(17,18)19;15-10-6-8(14(16,17)18)1-2-9(10)11-5-7(12(20)21)3-4-19(11)13(22)23;1-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,21,22);1-2,6-7,11H,3-5H2,(H,20,21)(H,22,23);1H3
InChIKeyZCPAWXKUSHVCEB-UHFFFAOYSA-N
XLogP7.70
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.04
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
CID 66732508
2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66731655
5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpiperidine-3-carboxylic acid
CID 68761819
2-(4-tert-butylphenyl)piperidine-1,4-dicarboxylic acid
CID 66732406
5-[2-fluoro-4-(trifluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidine-3-carboxylic acid
CID 58116564
(2R,4S)-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 68878588
2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride
CID 66731695
1-methoxycarbonyl-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 66731832
CID 149240889
CID 149240889
4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 123828852
2-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;hydrochloride
CID 140555403
(2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 68878667

Frequently Asked Questions

What is the IUPAC name of chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid?
The IUPAC name of chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid (CID 162083073) is chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid?
The canonical SMILES for chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid is CCl.CN1CCC(C(=O)O)CC1(C)c1ccc(C(F)(F)F)cc1F.O=C(O)C1CCN(C(=O)O)C(c2ccc(C(F)(F)F)cc2F)C1.
What is the InChIKey of chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid?
The InChIKey is ZCPAWXKUSHVCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO2.C14H13F4NO4.CH3Cl/c1-14(8-9(13(21)22)5-6-20(14)2)11-4-3-10(7-12(11)16)15(17,18)19;15-10-6-8(14(16,17)18)1-2-9(10)11-5-7(12(20)21)3-4-19(11)13(22)23;1-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,21,22);1-2,6-7,11H,3-5H2,(H,20,21)(H,22,23);1H3.
What are the key properties of chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid?
chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid has a molecular weight of 705.04 g/mol, XLogP of 7.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-dimethylpiperidine-4-carboxylic acid;2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 162083073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).