3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid

C16H18F3NO2 — CID 134548613

IUPAC3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid
SMILESC=Cc1cc(C(=O)O)cc(C(F)(F)F)c1CN1CCCCC1
InChIInChI=1S/C16H18F3NO2/c1-2-11-8-12(15(21)22)9-14(16(17,18)19)13(11)10-20-6-4-3-5-7-20/h2,8-9H,1,3-7,10H2,(H,21,22)
InChIKeyKDLPGUMLTGKASW-UHFFFAOYSA-N
MW313.32 g/mol
LogP4.03
Rot. Bonds4

About 3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid

3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 134548613) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid
PubChem CID134548613
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid
SMILESC=Cc1cc(C(=O)O)cc(C(F)(F)F)c1CN1CCCCC1
InChIInChI=1S/C16H18F3NO2/c1-2-11-8-12(15(21)22)9-14(16(17,18)19)13(11)10-20-6-4-3-5-7-20/h2,8-9H,1,3-7,10H2,(H,21,22)
InChIKeyKDLPGUMLTGKASW-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid
CID 134548559
ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate
CID 144834255
4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid
CID 59002552
3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 134548703
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 117219369
4-[3-[[5,9-bis[[3-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]phenyl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 162586041
4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 117219356
1-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperidine
CID 142221826
4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
CID 43922202
[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate
CID 58266306

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid (CID 134548613) is 3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid is C=Cc1cc(C(=O)O)cc(C(F)(F)F)c1CN1CCCCC1.
What is the InChIKey of 3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is KDLPGUMLTGKASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-2-11-8-12(15(21)22)9-14(16(17,18)19)13(11)10-20-6-4-3-5-7-20/h2,8-9H,1,3-7,10H2,(H,21,22).
What are the key properties of 3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid?
3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 313.32 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 134548613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).