2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone

C14H16ClF3N2O — CID 146567789

IUPAC2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC[C@H](Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16ClF3N2O/c15-8-13(21)20-6-2-5-12(9-20)19-11-4-1-3-10(7-11)14(16,17)18/h1,3-4,7,12,19H,2,5-6,8-9H2/t12-/m0/s1
InChIKeyMHVCBFYXSUUQFO-LBPRGKRZSA-N
MW320.74 g/mol
LogP3.35
Rot. Bonds3

About 2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone

2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone (PubChem CID 146567789) has the molecular formula C14H16ClF3N2O and a molecular weight of 320.74 g/mol. Its IUPAC name is 2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
PubChem CID146567789
Molecular FormulaC14H16ClF3N2O
Molecular Weight320.74 g/mol
Exact Mass320.09
IUPAC Name2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC[C@H](Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16ClF3N2O/c15-8-13(21)20-6-2-5-12(9-20)19-11-4-1-3-10(7-11)14(16,17)18/h1,3-4,7,12,19H,2,5-6,8-9H2/t12-/m0/s1
InChIKeyMHVCBFYXSUUQFO-LBPRGKRZSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 45232169
1-(3-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 109006549
3-(3-methylpiperidin-1-yl)-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide
CID 108952355
1-[2-[(3R)-3-(3-fluoroanilino)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 26321736
1-methyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 62975033
1-[(3R)-3-(3-fluoroanilino)piperidin-1-yl]-3-(1-methylpiperidin-4-yl)propan-1-one
CID 95713603
1-[(3S)-3-(3-fluoroanilino)piperidin-1-yl]-2-methoxyethanone
CID 25370122
N-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-3-yl]acetamide
CID 134118268
(2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde
CID 146485907
1-[3-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119488101

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone (CID 146567789) is 2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone is O=C(CCl)N1CCC[C@H](Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
The InChIKey is MHVCBFYXSUUQFO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16ClF3N2O/c15-8-13(21)20-6-2-5-12(9-20)19-11-4-1-3-10(7-11)14(16,17)18/h1,3-4,7,12,19H,2,5-6,8-9H2/t12-/m0/s1.
What are the key properties of 2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone has a molecular weight of 320.74 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 146567789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).