(2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine

C15H18ClF4N — CID 140925167

IUPAC(2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine
SMILESCC(C)N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClF4N/c1-9(2)21-6-5-11(15(18,19)20)8-14(21)10-3-4-13(17)12(16)7-10/h3-4,7,9,11,14H,5-6,8H2,1-2H3/t11-,14+/m1/s1
InChIKeyPUTQVJIXQWWRFX-RISCZKNCSA-N
MW323.76 g/mol
LogP5.20
Rot. Bonds2

About (2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine

(2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine (PubChem CID 140925167) has the molecular formula C15H18ClF4N and a molecular weight of 323.76 g/mol. Its IUPAC name is (2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine
PubChem CID140925167
Molecular FormulaC15H18ClF4N
Molecular Weight323.76 g/mol
Exact Mass323.11
IUPAC Name(2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine
SMILESCC(C)N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClF4N/c1-9(2)21-6-5-11(15(18,19)20)8-14(21)10-3-4-13(17)12(16)7-10/h3-4,7,9,11,14H,5-6,8H2,1-2H3/t11-,14+/m1/s1
InChIKeyPUTQVJIXQWWRFX-RISCZKNCSA-N
XLogP5.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.76
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-Chloro-6-fluoro-benzyl)-4-methyl-piperazine
CID 677773
4-Benzyl-1-(3-chlorobenzyl)piperidine
CID 785748
N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpiperidin-4-amine
CID 44455797
1-[(4-Chlorophenyl)methyl]-4,4-difluoro-3-[2-(2-fluorophenyl)ethyl]piperidine
CID 134145321
1-[(4-Chlorophenyl)methyl]-4,4-difluoro-3-[2-(4-fluorophenyl)ethyl]piperidine
CID 134154411
1-[(4-Chlorophenyl)methyl]-4,4-difluoro-3-(2-phenylethyl)piperidine
CID 134155840
Pyrrolidine, 1-(m-chloro-alpha-ethylbenzyl)-, hydrochloride
CID 3057458
3-Chloro-PCP
CID 125502037
Cambridge id 5429188
CID 783350
1-[(3-Chlorophenyl)methyl]-4-methylpiperazine
CID 677780
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 118119448
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 118119449

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine?
The IUPAC name of (2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine (CID 140925167) is (2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine.
What is the SMILES notation for (2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine?
The canonical SMILES for (2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine is CC(C)N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of (2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine?
The InChIKey is PUTQVJIXQWWRFX-RISCZKNCSA-N. The full InChI is InChI=1S/C15H18ClF4N/c1-9(2)21-6-5-11(15(18,19)20)8-14(21)10-3-4-13(17)12(16)7-10/h3-4,7,9,11,14H,5-6,8H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine?
(2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine has a molecular weight of 323.76 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(3-chloro-4-fluorophenyl)-1-propan-2-yl-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 140925167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).