(3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine

C13H15ClF3N — CID 69230877

IUPAC(3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine
SMILESC[C@@H]1CNCC[C@@H]1c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H15ClF3N/c1-8-7-18-5-4-10(8)11-3-2-9(6-12(11)14)13(15,16)17/h2-3,6,8,10,18H,4-5,7H2,1H3/t8-,10+/m1/s1
InChIKeyXNSNKZSJFGEBBL-SCZZXKLOSA-N
MW277.72 g/mol
LogP4.07
Rot. Bonds1

About (3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine

(3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine (PubChem CID 69230877) has the molecular formula C13H15ClF3N and a molecular weight of 277.72 g/mol. Its IUPAC name is (3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine.

Molecular Properties

Compound Name(3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine
PubChem CID69230877
Molecular FormulaC13H15ClF3N
Molecular Weight277.72 g/mol
Exact Mass277.08
IUPAC Name(3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine
SMILESC[C@@H]1CNCC[C@@H]1c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H15ClF3N/c1-8-7-18-5-4-10(8)11-3-2-9(6-12(11)14)13(15,16)17/h2-3,6,8,10,18H,4-5,7H2,1H3/t8-,10+/m1/s1
InChIKeyXNSNKZSJFGEBBL-SCZZXKLOSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidine
CID 51353699
(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidine
CID 51353706
(3R,4R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperidine
CID 69231558
4-(4-chloro-2-methylphenyl)-3-methylpiperidine
CID 69230633
3-methyl-4-[5-(trifluoromethyl)-1-benzofuran-7-yl]piperidine
CID 22495560
4-(4-chloro-2-methylphenyl)-3-methylpiperidine;hydrochloride
CID 69230632
4-(2,4-difluorophenyl)-3-methylpiperidine
CID 66279713
4-(4-fluoro-2-methylphenyl)-3-methylpiperidine
CID 66277962
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 84807242
(3S,4S)-3-methyl-4-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]piperidine
CID 69227649
4-(2,3-difluoro-4-methylphenyl)-3-methylpiperidine
CID 107514264
(3R,4R)-3-methyl-4-[4-(trifluoromethyl)-1-benzofuran-7-yl]piperidine;hydrochloride
CID 20775596

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine?
The IUPAC name of (3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine (CID 69230877) is (3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine.
What is the SMILES notation for (3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine?
The canonical SMILES for (3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine is C[C@@H]1CNCC[C@@H]1c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of (3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine?
The InChIKey is XNSNKZSJFGEBBL-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H15ClF3N/c1-8-7-18-5-4-10(8)11-3-2-9(6-12(11)14)13(15,16)17/h2-3,6,8,10,18H,4-5,7H2,1H3/t8-,10+/m1/s1.
What are the key properties of (3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine?
(3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine has a molecular weight of 277.72 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidine is sourced from PubChem (CID 69230877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).