(2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine

C11H19BrF3N — CID 165128511

IUPAC(2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine
SMILESCC(C)CN1CC[C@H](CBr)C[C@@H]1C(F)(F)F
InChIInChI=1S/C11H19BrF3N/c1-8(2)7-16-4-3-9(6-12)5-10(16)11(13,14)15/h8-10H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyPBRVSYQEVKITHS-VHSXEESVSA-N
MW302.18 g/mol
LogP3.68
Rot. Bonds3

About (2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine

(2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine (PubChem CID 165128511) has the molecular formula C11H19BrF3N and a molecular weight of 302.18 g/mol. Its IUPAC name is (2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine
PubChem CID165128511
Molecular FormulaC11H19BrF3N
Molecular Weight302.18 g/mol
Exact Mass301.07
IUPAC Name(2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine
SMILESCC(C)CN1CC[C@H](CBr)C[C@@H]1C(F)(F)F
InChIInChI=1S/C11H19BrF3N/c1-8(2)7-16-4-3-9(6-12)5-10(16)11(13,14)15/h8-10H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyPBRVSYQEVKITHS-VHSXEESVSA-N
XLogP3.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4-Difluoro-2,3,5,6-tetramethyl-1-propan-2-ylpiperidine
CID 118243066
4,4-Difluoro-1,2,3-trimethylpiperidine
CID 123362487
4,4-Difluoro-1,2-dimethyl-3-propylpiperidine
CID 123468812
(2R,5S)-5-ethyl-1-methyl-2-(trifluoromethyl)piperidine
CID 124189152
(2S,5R)-5-ethyl-1-methyl-2-(trifluoromethyl)piperidine
CID 124189154
1,2-Dimethyl-3-(trifluoromethyl)piperidine
CID 130674761
2-Ethyl-4,4-difluoro-1,3-dimethylpiperidine
CID 132031692
3-(1,1-Difluoroethyl)-1-propan-2-ylpiperidine
CID 135201781
4,4-Difluoro-1,3-di(propan-2-yl)piperidine
CID 137391659
(3S)-4,4-difluoro-1,3-di(propan-2-yl)piperidine
CID 140930309
(3R)-4,4-difluoro-1,3-di(propan-2-yl)piperidine
CID 140930360
1-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propylpiperidine
CID 142845958

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine?
The IUPAC name of (2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine (CID 165128511) is (2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine.
What is the SMILES notation for (2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine?
The canonical SMILES for (2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine is CC(C)CN1CC[C@H](CBr)C[C@@H]1C(F)(F)F.
What is the InChIKey of (2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine?
The InChIKey is PBRVSYQEVKITHS-VHSXEESVSA-N. The full InChI is InChI=1S/C11H19BrF3N/c1-8(2)7-16-4-3-9(6-12)5-10(16)11(13,14)15/h8-10H,3-7H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine?
(2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine has a molecular weight of 302.18 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(bromomethyl)-1-(2-methylpropyl)-2-(trifluoromethyl)piperidine is sourced from PubChem (CID 165128511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).