(2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine

C16H24F3N — CID 146693104

IUPAC(2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine
SMILESC=C(/C=C\C(F)=C/C)[C@H]1C[C@@H](C(F)F)CCN1C(C)C
InChIInChI=1S/C16H24F3N/c1-5-14(17)7-6-12(4)15-10-13(16(18)19)8-9-20(15)11(2)3/h5-7,11,13,15-16H,4,8-10H2,1-3H3/b7-6-,14-5+/t13-,15+/m0/s1
InChIKeyQKSQDXYTLNIMQQ-WHHGTROHSA-N
MW287.37 g/mol
LogP4.73
Rot. Bonds5

About (2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine

(2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine (PubChem CID 146693104) has the molecular formula C16H24F3N and a molecular weight of 287.37 g/mol. Its IUPAC name is (2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name(2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine
PubChem CID146693104
Molecular FormulaC16H24F3N
Molecular Weight287.37 g/mol
Exact Mass287.19
IUPAC Name(2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine
SMILESC=C(/C=C\C(F)=C/C)[C@H]1C[C@@H](C(F)F)CCN1C(C)C
InChIInChI=1S/C16H24F3N/c1-5-14(17)7-6-12(4)15-10-13(16(18)19)8-9-20(15)11(2)3/h5-7,11,13,15-16H,4,8-10H2,1-3H3/b7-6-,14-5+/t13-,15+/m0/s1
InChIKeyQKSQDXYTLNIMQQ-WHHGTROHSA-N
XLogP4.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(4-Prop-1-en-2-ylcyclohex-2-en-1-yl)piperidine
CID 12485228
N-(3-ethylheptyl)-1,5-difluoro-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
CID 17948343
N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine
CID 23123206
1-fluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
CID 23123387
1-Ethyl-4-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidine
CID 70954594
1-fluoro-N-(1,1,2,9,9,9-hexafluorononyl)-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
CID 87883104
(8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline
CID 89093088
(2R)-1-[(1R)-1-cyclohex-3-en-1-yl-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 89128670
2-ethyl-8-(trifluoromethyl)-3,4,8,8a-tetrahydro-1H-isoquinoline
CID 89514082
4-(4-Fluorocyclohexa-1,3-dien-1-yl)-1-methylpiperidine
CID 118422995
(3E)-N-[(2S)-4-[(1S,5R)-3,5-difluorocyclohex-3-en-1-yl]butan-2-yl]-6-methyl-N-prop-2-enylhepta-1,3-dien-3-amine
CID 122647527
1-(8-Fluoro-4,5-dimethylnona-5,7-dienyl)piperidine
CID 123361404

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine?
The IUPAC name of (2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine (CID 146693104) is (2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine.
What is the SMILES notation for (2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine?
The canonical SMILES for (2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine is C=C(/C=C\C(F)=C/C)[C@H]1C[C@@H](C(F)F)CCN1C(C)C.
What is the InChIKey of (2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine?
The InChIKey is QKSQDXYTLNIMQQ-WHHGTROHSA-N. The full InChI is InChI=1S/C16H24F3N/c1-5-14(17)7-6-12(4)15-10-13(16(18)19)8-9-20(15)11(2)3/h5-7,11,13,15-16H,4,8-10H2,1-3H3/b7-6-,14-5+/t13-,15+/m0/s1.
What are the key properties of (2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine?
(2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine has a molecular weight of 287.37 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine is sourced from PubChem (CID 146693104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).