4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol

C12H17F3N2O — CID 143151017

IUPAC4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol
SMILESC=C(F)/C(=C\C(=C)C1(O)CCNCC1)C(N)(F)F
InChIInChI=1S/C12H17F3N2O/c1-8(11(18)3-5-17-6-4-11)7-10(9(2)13)12(14,15)16/h7,17-18H,1-6,16H2/b10-7+
InChIKeyXWKHWOQMEBXGQS-JXMROGBWSA-N
MW262.27 g/mol
LogP1.62
Rot. Bonds4

About 4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol

4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol (PubChem CID 143151017) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol
PubChem CID143151017
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol
SMILESC=C(F)/C(=C\C(=C)C1(O)CCNCC1)C(N)(F)F
InChIInChI=1S/C12H17F3N2O/c1-8(11(18)3-5-17-6-4-11)7-10(9(2)13)12(14,15)16/h7,17-18H,1-6,16H2/b10-7+
InChIKeyXWKHWOQMEBXGQS-JXMROGBWSA-N
XLogP1.62
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3,3-difluoroprop-1-enyl)piperidin-4-ol
CID 90418895
4-[(E)-4,4,4-trifluorobut-2-enyl]piperidin-4-ol
CID 90419023
(E)-4-(4,4,4-trifluorobut-1-enyl)piperidin-4-ol
CID 90447571
4-(4,4,4-Trifluorobut-1-enyl)piperidin-4-ol
CID 123163432
4-(3,3-Difluoroprop-1-enyl)piperidin-4-ol
CID 123968088
4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidin-4-ol
CID 114489984
4-Penta-2,4-dien-2-ylpiperidin-4-ol
CID 123191311
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-4-ol
CID 141862524
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-4-ol
CID 141862525
ethane;4-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-ol
CID 141884063
ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-4-ol
CID 141943967
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-ol
CID 141944021

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol?
The IUPAC name of 4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol (CID 143151017) is 4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol.
What is the SMILES notation for 4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol?
The canonical SMILES for 4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol is C=C(F)/C(=C\C(=C)C1(O)CCNCC1)C(N)(F)F.
What is the InChIKey of 4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol?
The InChIKey is XWKHWOQMEBXGQS-JXMROGBWSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-8(11(18)3-5-17-6-4-11)7-10(9(2)13)12(14,15)16/h7,17-18H,1-6,16H2/b10-7+.
What are the key properties of 4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol?
4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol has a molecular weight of 262.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-4-[amino(difluoro)methyl]-5-fluorohexa-1,3,5-trien-2-yl]piperidin-4-ol is sourced from PubChem (CID 143151017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).