(3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine

C9H14F5N — CID 159797513

IUPAC(3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine
SMILESCN1C[C@@H](C(C)(F)F)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H14F5N/c1-8(10,11)6-3-7(9(12,13)14)5-15(2)4-6/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyBBTMLJUWZZHEFA-NKWVEPMBSA-N
MW231.21 g/mol
LogP2.77
Rot. Bonds1

About (3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine

(3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine (PubChem CID 159797513) has the molecular formula C9H14F5N and a molecular weight of 231.21 g/mol. Its IUPAC name is (3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine
PubChem CID159797513
Molecular FormulaC9H14F5N
Molecular Weight231.21 g/mol
Exact Mass231.10
IUPAC Name(3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine
SMILESCN1C[C@@H](C(C)(F)F)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H14F5N/c1-8(10,11)6-3-7(9(12,13)14)5-15(2)4-6/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyBBTMLJUWZZHEFA-NKWVEPMBSA-N
XLogP2.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2-dimethyl-4-(trifluoromethyl)pyrrolidine;ethane
CID 168939313
ethane;1-methyl-3-(trifluoromethyl)pyrrolidine
CID 177172924
1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 126750039
1-[3,5-bis(trifluoromethyl)piperidin-1-yl]ethanone
CID 145287462
[(2S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methanol
CID 170901141
2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 89159384
cis-(3R,5S)-3,5-bis(trifluoromethyl)cyclohexan-1-amine
CID 27808394
2-tert-butyl-1-propan-2-yl-4-(trifluoromethyl)pyrrolidine
CID 175613615
(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone
CID 129269840
1-methyl-3-(2-methylbut-3-yn-2-yl)azetidine
CID 171037066
CID 58945024
CID 58945024
3-(1,1-difluoroethyl)cyclobutan-1-ol
CID 155891385

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine?
The IUPAC name of (3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine (CID 159797513) is (3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine.
What is the SMILES notation for (3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine?
The canonical SMILES for (3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine is CN1C[C@@H](C(C)(F)F)C[C@@H](C(F)(F)F)C1.
What is the InChIKey of (3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine?
The InChIKey is BBTMLJUWZZHEFA-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H14F5N/c1-8(10,11)6-3-7(9(12,13)14)5-15(2)4-6/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of (3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine?
(3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine has a molecular weight of 231.21 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(1,1-difluoroethyl)-1-methyl-5-(trifluoromethyl)piperidine is sourced from PubChem (CID 159797513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).