CID 147886806

C8H7BF3N — CID 147886806

IUPAC—
SMILES[B]Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C8H7BF3N/c9-4-5-1-2-6(13)3-7(5)8(10,11)12/h1-3H,4,13H2
InChIKeyLBGXADFDABZOBN-UHFFFAOYSA-N
MW184.96 g/mol
LogP1.96
Rot. Bonds1

About CID 147886806

CID 147886806 (PubChem CID 147886806) has the molecular formula C8H7BF3N and a molecular weight of 184.96 g/mol.

Molecular Properties

Compound NameCID 147886806
PubChem CID147886806
Molecular FormulaC8H7BF3N
Molecular Weight184.96 g/mol
Exact Mass185.06
IUPAC Name—
SMILES[B]Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C8H7BF3N/c9-4-5-1-2-6(13)3-7(5)8(10,11)12/h1-3H,4,13H2
InChIKeyLBGXADFDABZOBN-UHFFFAOYSA-N
XLogP1.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.96
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline
CID 158064528
4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117539
4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117342
4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117529
3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal
CID 91884199
4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline
CID 81117982
4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline
CID 81118075
4-[(2,6-difluorophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81264640
4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline
CID 106199866
3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol
CID 81117978
4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 138556275

Frequently Asked Questions

What is the IUPAC name of CID 147886806?
The IUPAC name of CID 147886806 (CID 147886806) is not available.
What is the SMILES notation for CID 147886806?
The canonical SMILES for CID 147886806 is [B]Cc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of CID 147886806?
The InChIKey is LBGXADFDABZOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF3N/c9-4-5-1-2-6(13)3-7(5)8(10,11)12/h1-3H,4,13H2.
What are the key properties of CID 147886806?
CID 147886806 has a molecular weight of 184.96 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147886806 is sourced from PubChem (CID 147886806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).