CID 158409695

C13H28BF2N2O — CID 158409695

IUPAC—
SMILESC.C.C.F.Nc1ccc(N2CCOCC2)c(F)c1.[B].[H][2H]
InChIInChI=1S/C10H13FN2O.3CH4.B.FH.H2/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13;;;;;;/h1-2,7H,3-6,12H2;3*1H4;;2*1H/i;;;;;;1+1
InChIKeyVBQRMKNKVUXZCP-KTTJZPQESA-N
MW278.19 g/mol
LogP3.17
Rot. Bonds1

About CID 158409695

CID 158409695 (PubChem CID 158409695) has the molecular formula C13H28BF2N2O and a molecular weight of 278.19 g/mol.

Molecular Properties

Compound NameCID 158409695
PubChem CID158409695
Molecular FormulaC13H28BF2N2O
Molecular Weight278.19 g/mol
Exact Mass278.23
IUPAC Name—
SMILESC.C.C.F.Nc1ccc(N2CCOCC2)c(F)c1.[B].[H][2H]
InChIInChI=1S/C10H13FN2O.3CH4.B.FH.H2/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13;;;;;;/h1-2,7H,3-6,12H2;3*1H4;;2*1H/i;;;;;;1+1
InChIKeyVBQRMKNKVUXZCP-KTTJZPQESA-N
XLogP3.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
CID 69365394
2-(3-fluoro-4-morpholin-4-ylphenyl)ethanamine
CID 63784903
3-methyl-4-morpholin-4-ylaniline
CID 10607787
3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline
CID 59986953
4-(2-fluoro-4-propan-2-ylphenyl)morpholine
CID 59216821
3-(difluoromethoxy)-4-morpholin-4-ylaniline
CID 90104676
3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline
CID 58377296
1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 5270917
O-[2-(3-fluoro-4-morpholin-4-ylphenyl)ethyl]hydroxylamine
CID 117353426
[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methanol
CID 43133145
3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline
CID 142373155
2-(5-fluoro-2-morpholin-4-ylphenyl)ethanamine
CID 63784729

Frequently Asked Questions

What is the IUPAC name of CID 158409695?
The IUPAC name of CID 158409695 (CID 158409695) is not available.
What is the SMILES notation for CID 158409695?
The canonical SMILES for CID 158409695 is C.C.C.F.Nc1ccc(N2CCOCC2)c(F)c1.[B].[H][2H].
What is the InChIKey of CID 158409695?
The InChIKey is VBQRMKNKVUXZCP-KTTJZPQESA-N. The full InChI is InChI=1S/C10H13FN2O.3CH4.B.FH.H2/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13;;;;;;/h1-2,7H,3-6,12H2;3*1H4;;2*1H/i;;;;;;1+1.
What are the key properties of CID 158409695?
CID 158409695 has a molecular weight of 278.19 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158409695 is sourced from PubChem (CID 158409695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).