trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide

C12H16BF3NO- — CID 63678115

IUPACtrifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide
SMILESF[B-](F)(F)c1cccc(OCCN2CCCC2)c1
InChIInChI=1S/C12H16BF3NO/c14-13(15,16)11-4-3-5-12(10-11)18-9-8-17-6-1-2-7-17/h3-5,10H,1-2,6-9H2/q-1
InChIKeyRLCUMBTTYCSCMK-UHFFFAOYSA-N
MW258.07 g/mol
LogP2.22
Rot. Bonds5

About trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide

trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide (PubChem CID 63678115) has the molecular formula C12H16BF3NO- and a molecular weight of 258.07 g/mol. Its IUPAC name is trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide
PubChem CID63678115
Molecular FormulaC12H16BF3NO-
Molecular Weight258.07 g/mol
Exact Mass258.13
IUPAC Nametrifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide
SMILESF[B-](F)(F)c1cccc(OCCN2CCCC2)c1
InChIInChI=1S/C12H16BF3NO/c14-13(15,16)11-4-3-5-12(10-11)18-9-8-17-6-1-2-7-17/h3-5,10H,1-2,6-9H2/q-1
InChIKeyRLCUMBTTYCSCMK-UHFFFAOYSA-N
XLogP2.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium trifluoro-[4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63677681
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
trifluoro-[3-methyl-4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63676415
trifluoro-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 114674892
1-[2-(3-propan-2-ylphenoxy)ethyl]pyrrolidine
CID 869541
1-[2-(3-ethenylphenoxy)ethyl]pyrrolidine
CID 176891275
trifluoro-(3-propoxyphenyl)boranuide
CID 63676814
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
(1R)-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanol
CID 78934419
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316
oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane
CID 2944187

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide?
The IUPAC name of trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide (CID 63678115) is trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide.
What is the SMILES notation for trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide?
The canonical SMILES for trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide is F[B-](F)(F)c1cccc(OCCN2CCCC2)c1.
What is the InChIKey of trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide?
The InChIKey is RLCUMBTTYCSCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3NO/c14-13(15,16)11-4-3-5-12(10-11)18-9-8-17-6-1-2-7-17/h3-5,10H,1-2,6-9H2/q-1.
What are the key properties of trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide?
trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide has a molecular weight of 258.07 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide is sourced from PubChem (CID 63678115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).