CID 154694257

C14H20BFN2O — CID 154694257

IUPAC—
SMILESCCCn1ccc2cc(OC)c(F)cc21.[B]N(C)C
InChIInChI=1S/C12H14FNO.C2H6BN/c1-3-5-14-6-4-9-7-12(15-2)10(13)8-11(9)14;1-4(2)3/h4,6-8H,3,5H2,1-2H3;1-2H3
InChIKeyWKZXSNYFCFVXSQ-UHFFFAOYSA-N
MW262.14 g/mol
LogP2.83
Rot. Bonds3

About CID 154694257

CID 154694257 (PubChem CID 154694257) has the molecular formula C14H20BFN2O and a molecular weight of 262.14 g/mol.

Molecular Properties

Compound NameCID 154694257
PubChem CID154694257
Molecular FormulaC14H20BFN2O
Molecular Weight262.14 g/mol
Exact Mass262.17
IUPAC Name—
SMILESCCCn1ccc2cc(OC)c(F)cc21.[B]N(C)C
InChIInChI=1S/C12H14FNO.C2H6BN/c1-3-5-14-6-4-9-7-12(15-2)10(13)8-11(9)14;1-4(2)3/h4,6-8H,3,5H2,1-2H3;1-2H3
InChIKeyWKZXSNYFCFVXSQ-UHFFFAOYSA-N
XLogP2.83
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;6-fluoro-5-methoxy-1-methylindole
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3-(5,6-dimethoxyindol-1-yl)propanenitrile
CID 21216857
2-(5-fluoro-6-methoxyindol-1-yl)-N,N-dimethylcyclopropan-1-amine
CID 162388864
3-(6-chloro-5-methoxyindol-1-yl)propan-1-ol
CID 83944491
1-[(4-chlorophenyl)methyl]-5,6-dimethoxyindole
CID 22256781
1-[(3-fluoro-4-methoxyphenyl)methyl]indol-6-amine
CID 43308823
3-(5,6-diethoxyindol-1-yl)propan-1-amine
CID 83948448
3-(6-chloro-5-methoxyindol-1-yl)propanoic acid
CID 82499558
3-(5,6-diethoxyindol-1-yl)propan-1-ol
CID 83944745
1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione
CID 172906443
5-fluoro-1-[(2-fluoro-3-methoxyphenyl)methyl]indole
CID 104794968
(1S,2R)-1-deuterio-1-(5-methoxyindol-1-yl)-N,N-dimethylpropan-2-amine
CID 168762111

Frequently Asked Questions

What is the IUPAC name of CID 154694257?
The IUPAC name of CID 154694257 (CID 154694257) is not available.
What is the SMILES notation for CID 154694257?
The canonical SMILES for CID 154694257 is CCCn1ccc2cc(OC)c(F)cc21.[B]N(C)C.
What is the InChIKey of CID 154694257?
The InChIKey is WKZXSNYFCFVXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO.C2H6BN/c1-3-5-14-6-4-9-7-12(15-2)10(13)8-11(9)14;1-4(2)3/h4,6-8H,3,5H2,1-2H3;1-2H3.
What are the key properties of CID 154694257?
CID 154694257 has a molecular weight of 262.14 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154694257 is sourced from PubChem (CID 154694257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).