1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid

C14H13F6NO2S — CID 166530301

IUPAC1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Sc2ccc(C(F)(F)F)cc2C(F)(F)F)C1
InChIInChI=1S/C14H13F6NO2S/c15-13(16,17)9-3-4-11(10(6-9)14(18,19)20)24-21-5-1-2-8(7-21)12(22)23/h3-4,6,8H,1-2,5,7H2,(H,22,23)
InChIKeyYXBVSCIZMSKHPL-UHFFFAOYSA-N
MW373.32 g/mol
LogP4.53
Rot. Bonds3

About 1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid

1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid (PubChem CID 166530301) has the molecular formula C14H13F6NO2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid
PubChem CID166530301
Molecular FormulaC14H13F6NO2S
Molecular Weight373.32 g/mol
Exact Mass373.06
IUPAC Name1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Sc2ccc(C(F)(F)F)cc2C(F)(F)F)C1
InChIInChI=1S/C14H13F6NO2S/c15-13(16,17)9-3-4-11(10(6-9)14(18,19)20)24-21-5-1-2-8(7-21)12(22)23/h3-4,6,8H,1-2,5,7H2,(H,22,23)
InChIKeyYXBVSCIZMSKHPL-UHFFFAOYSA-N
XLogP4.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3366265
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3315928
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4595412
(3R)-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 124576632
(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3951046

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid (CID 166530301) is 1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(Sc2ccc(C(F)(F)F)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid?
The InChIKey is YXBVSCIZMSKHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO2S/c15-13(16,17)9-3-4-11(10(6-9)14(18,19)20)24-21-5-1-2-8(7-21)12(22)23/h3-4,6,8H,1-2,5,7H2,(H,22,23).
What are the key properties of 1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid?
1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid has a molecular weight of 373.32 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid is sourced from PubChem (CID 166530301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).