ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate

C16H22F3NO2 — CID 170758523

IUPACethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate
SMILESCC.COC(=O)c1ccc(C2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C14H16F3NO2.C2H6/c1-20-13(19)11-3-2-10(8-12(11)14(15,16)17)9-4-6-18-7-5-9;1-2/h2-3,8-9,18H,4-7H2,1H3;1-2H3
InChIKeySICVQNFAWBRZBN-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.99
Rot. Bonds2

About ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate

ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate (PubChem CID 170758523) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate
PubChem CID170758523
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Nameethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate
SMILESCC.COC(=O)c1ccc(C2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C14H16F3NO2.C2H6/c1-20-13(19)11-3-2-10(8-12(11)14(15,16)17)9-4-6-18-7-5-9;1-2/h2-3,8-9,18H,4-7H2,1H3;1-2H3
InChIKeySICVQNFAWBRZBN-UHFFFAOYSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-2-[4-piperidin-4-yl-2-(trifluoromethyl)phenoxy]propanoate
CID 170758902
4-cyclopropyl-N-methyl-2-(trifluoromethyl)benzamide
CID 170260526
4-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine
CID 16679514
methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate
CID 155804257
methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate
CID 123864217
3-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 84705043
4-piperidin-4-yl-N-propan-2-yl-2-(trifluoromethoxy)benzamide;hydrochloride
CID 166001167
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
CID 90436246
methyl 4-anilino-2-(trifluoromethyl)benzoate
CID 165389025
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
CID 169356881
N-(2-methoxyethyl)-5-piperidin-4-yl-2-(trifluoromethoxy)benzamide;hydrochloride
CID 171393402

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate?
The IUPAC name of ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate (CID 170758523) is ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate is CC.COC(=O)c1ccc(C2CCNCC2)cc1C(F)(F)F.
What is the InChIKey of ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate?
The InChIKey is SICVQNFAWBRZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2.C2H6/c1-20-13(19)11-3-2-10(8-12(11)14(15,16)17)9-4-6-18-7-5-9;1-2/h2-3,8-9,18H,4-7H2,1H3;1-2H3.
What are the key properties of ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate?
ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate has a molecular weight of 317.35 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 170758523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).