CID 123493769

C12H13BF5N — CID 123493769

IUPAC—
SMILES[B]C1=C(C(F)(F)F)CCC=C1C1C(F)CNCC1F
InChIInChI=1S/C12H13BF5N/c13-11-6(2-1-3-7(11)12(16,17)18)10-8(14)4-19-5-9(10)15/h2,8-10,19H,1,3-5H2
InChIKeyMQHFLVJGDANHPC-UHFFFAOYSA-N
MW277.04 g/mol
LogP2.59
Rot. Bonds1

About CID 123493769

CID 123493769 (PubChem CID 123493769) has the molecular formula C12H13BF5N and a molecular weight of 277.04 g/mol.

Molecular Properties

Compound NameCID 123493769
PubChem CID123493769
Molecular FormulaC12H13BF5N
Molecular Weight277.04 g/mol
Exact Mass277.11
IUPAC Name—
SMILES[B]C1=C(C(F)(F)F)CCC=C1C1C(F)CNCC1F
InChIInChI=1S/C12H13BF5N/c13-11-6(2-1-3-7(11)12(16,17)18)10-8(14)4-19-5-9(10)15/h2,8-10,19H,1,3-5H2
InChIKeyMQHFLVJGDANHPC-UHFFFAOYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.04
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidine
CID 68363150
6-(Trifluoromethyl)-11-azabicyclo[7.3.1]trideca-2,4,6-triene
CID 69530943
4-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]piperidine
CID 89162763
4-(4-Fluorocyclohexa-1,5-dien-1-yl)piperidine
CID 89358489
4-[7-(Trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidine
CID 142862526
4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine
CID 143151023
4-(4,7-Difluorocyclohepta-1,3,6-trien-1-yl)piperidine
CID 143407746
4-[(2E,3Z)-2-ethylidene-1,1-difluorohexa-3,5-dienyl]piperidine
CID 153536674
[(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium
CID 163237608
4,4-difluoro-3-[(3E)-penta-1,3-dien-2-yl]piperidine
CID 163237725
3-[2-[6-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]piperidine
CID 166104421
4-[[2-Fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]piperidine
CID 170068720

Frequently Asked Questions

What is the IUPAC name of CID 123493769?
The IUPAC name of CID 123493769 (CID 123493769) is not available.
What is the SMILES notation for CID 123493769?
The canonical SMILES for CID 123493769 is [B]C1=C(C(F)(F)F)CCC=C1C1C(F)CNCC1F.
What is the InChIKey of CID 123493769?
The InChIKey is MQHFLVJGDANHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BF5N/c13-11-6(2-1-3-7(11)12(16,17)18)10-8(14)4-19-5-9(10)15/h2,8-10,19H,1,3-5H2.
What are the key properties of CID 123493769?
CID 123493769 has a molecular weight of 277.04 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123493769 is sourced from PubChem (CID 123493769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).