CID 89081996

C11H8BF2N3S — CID 89081996

IUPAC—
SMILES[B]c1cnc(Nc2ccc(F)c(F)c2)nc1SC
InChIInChI=1S/C11H8BF2N3S/c1-18-10-7(12)5-15-11(17-10)16-6-2-3-8(13)9(14)4-6/h2-5H,1H3,(H,15,16,17)
InChIKeyYHCQBYDYJWEJJD-UHFFFAOYSA-N
MW263.08 g/mol
LogP2.01
Rot. Bonds3

About CID 89081996

CID 89081996 (PubChem CID 89081996) has the molecular formula C11H8BF2N3S and a molecular weight of 263.08 g/mol.

Molecular Properties

Compound NameCID 89081996
PubChem CID89081996
Molecular FormulaC11H8BF2N3S
Molecular Weight263.08 g/mol
Exact Mass263.05
IUPAC Name—
SMILES[B]c1cnc(Nc2ccc(F)c(F)c2)nc1SC
InChIInChI=1S/C11H8BF2N3S/c1-18-10-7(12)5-15-11(17-10)16-6-2-3-8(13)9(14)4-6/h2-5H,1H3,(H,15,16,17)
InChIKeyYHCQBYDYJWEJJD-UHFFFAOYSA-N
XLogP2.01
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline
CID 158105624
2-N-(3,4-difluorophenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883331
4-N-(3,4-difluorophenyl)-5-fluoro-2-N-(1-methyl-2,3-dihydroindazol-6-yl)pyrimidine-2,4-diamine
CID 67277033
4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112903406
2-[[2-(3,4-difluoroanilino)pyrimidin-4-yl]amino]ethanol
CID 134158221
N-(3,4-difluorophenyl)-4,6-dihydrazinylpyrimidin-2-amine
CID 139976897
2-(3,4-difluoroanilino)-N,N-diethylpyrimidine-5-carboxamide
CID 109262459
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
2-(3,4-difluoroanilino)-N-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266908
3,4-difluoro-N-methylsulfanylaniline
CID 123971541
4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 10411813
5-N-(3,4-difluorophenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939083

Frequently Asked Questions

What is the IUPAC name of CID 89081996?
The IUPAC name of CID 89081996 (CID 89081996) is not available.
What is the SMILES notation for CID 89081996?
The canonical SMILES for CID 89081996 is [B]c1cnc(Nc2ccc(F)c(F)c2)nc1SC.
What is the InChIKey of CID 89081996?
The InChIKey is YHCQBYDYJWEJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BF2N3S/c1-18-10-7(12)5-15-11(17-10)16-6-2-3-8(13)9(14)4-6/h2-5H,1H3,(H,15,16,17).
What are the key properties of CID 89081996?
CID 89081996 has a molecular weight of 263.08 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89081996 is sourced from PubChem (CID 89081996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).