CID 162573398

C9H5BF6 — CID 162573398

IUPAC—
SMILES[B]C(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H5BF6/c10-7(9(14,15)16)5-2-1-3-6(4-5)8(11,12)13/h1-4,7H
InChIKeyKTXKZAYOSUUVAC-UHFFFAOYSA-N
MW237.94 g/mol
LogP3.48
Rot. Bonds1

About CID 162573398

CID 162573398 (PubChem CID 162573398) has the molecular formula C9H5BF6 and a molecular weight of 237.94 g/mol.

Molecular Properties

Compound NameCID 162573398
PubChem CID162573398
Molecular FormulaC9H5BF6
Molecular Weight237.94 g/mol
Exact Mass238.04
IUPAC Name—
SMILES[B]C(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H5BF6/c10-7(9(14,15)16)5-2-1-3-6(4-5)8(11,12)13/h1-4,7H
InChIKeyKTXKZAYOSUUVAC-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.94
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]hydrazine
CID 53402398
(2R)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 59154430
1-[(R)-bromo(phenyl)methyl]-3-(trifluoromethyl)benzene
CID 124554901
2-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 20546638
N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 14342384
(2R)-2-fluoro-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 97052338
(1S)-2,2,3,3,3-pentafluoro-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 171311708
(S)-[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methanamine
CID 170898673
2,2,3,3,3-pentafluoro-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511327
1-(difluoromethyl)-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 134622895
1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene
CID 12697049

Frequently Asked Questions

What is the IUPAC name of CID 162573398?
The IUPAC name of CID 162573398 (CID 162573398) is not available.
What is the SMILES notation for CID 162573398?
The canonical SMILES for CID 162573398 is [B]C(c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of CID 162573398?
The InChIKey is KTXKZAYOSUUVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BF6/c10-7(9(14,15)16)5-2-1-3-6(4-5)8(11,12)13/h1-4,7H.
What are the key properties of CID 162573398?
CID 162573398 has a molecular weight of 237.94 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162573398 is sourced from PubChem (CID 162573398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).