CID 174026299

C10H9BF3IN2 — CID 174026299

IUPAC—
SMILES[B]/C(=C(/C(=C)C)C(F)(F)F)c1c(I)n[nH]c1C
InChIInChI=1S/C10H9BF3IN2/c1-4(2)7(10(12,13)14)8(11)6-5(3)16-17-9(6)15/h1H2,2-3H3,(H,16,17)/b8-7-
InChIKeyGPYASPKROJCVEL-FPLPWBNLSA-N
MW351.91 g/mol
LogP3.34
Rot. Bonds2

About CID 174026299

CID 174026299 (PubChem CID 174026299) has the molecular formula C10H9BF3IN2 and a molecular weight of 351.91 g/mol.

Molecular Properties

Compound NameCID 174026299
PubChem CID174026299
Molecular FormulaC10H9BF3IN2
Molecular Weight351.91 g/mol
Exact Mass351.99
IUPAC Name—
SMILES[B]/C(=C(/C(=C)C)C(F)(F)F)c1c(I)n[nH]c1C
InChIInChI=1S/C10H9BF3IN2/c1-4(2)7(10(12,13)14)8(11)6-5(3)16-17-9(6)15/h1H2,2-3H3,(H,16,17)/b8-7-
InChIKeyGPYASPKROJCVEL-FPLPWBNLSA-N
XLogP3.34
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.91
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-5-fluoro-3-prop-1-enyl-1H-pyrazole
CID 123537109
4-(3-azidoprop-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 169462047
3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-en-1-amine
CID 169463846
4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 170485601
4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine
CID 170487250
4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enenitrile
CID 170800019
4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole
CID 89149369
(1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine
CID 155148414

Frequently Asked Questions

What is the IUPAC name of CID 174026299?
The IUPAC name of CID 174026299 (CID 174026299) is not available.
What is the SMILES notation for CID 174026299?
The canonical SMILES for CID 174026299 is [B]/C(=C(/C(=C)C)C(F)(F)F)c1c(I)n[nH]c1C.
What is the InChIKey of CID 174026299?
The InChIKey is GPYASPKROJCVEL-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H9BF3IN2/c1-4(2)7(10(12,13)14)8(11)6-5(3)16-17-9(6)15/h1H2,2-3H3,(H,16,17)/b8-7-.
What are the key properties of CID 174026299?
CID 174026299 has a molecular weight of 351.91 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174026299 is sourced from PubChem (CID 174026299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).