CID 176590079

C12H10BClF3N4O — CID 176590079

IUPAC—
SMILES[C-]#[N+]C1CN(c2cc(C(F)(F)F)cc(Cl)n2)CCN1[B]C=O
InChIInChI=1S/C12H10BClF3N4O/c1-18-11-6-20(2-3-21(11)13-7-22)10-5-8(12(15,16)17)4-9(14)19-10/h4-5,7,11H,2-3,6H2
InChIKeyFKJVSDOWUHWBNV-UHFFFAOYSA-N
MW329.50 g/mol
LogP1.93
Rot. Bonds3

About CID 176590079

CID 176590079 (PubChem CID 176590079) has the molecular formula C12H10BClF3N4O and a molecular weight of 329.50 g/mol.

Molecular Properties

Compound NameCID 176590079
PubChem CID176590079
Molecular FormulaC12H10BClF3N4O
Molecular Weight329.50 g/mol
Exact Mass329.06
IUPAC Name—
SMILES[C-]#[N+]C1CN(c2cc(C(F)(F)F)cc(Cl)n2)CCN1[B]C=O
InChIInChI=1S/C12H10BClF3N4O/c1-18-11-6-20(2-3-21(11)13-7-22)10-5-8(12(15,16)17)4-9(14)19-10/h4-5,7,11H,2-3,6H2
InChIKeyFKJVSDOWUHWBNV-UHFFFAOYSA-N
XLogP1.93
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.50
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[3-(methoxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 106588148
4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]sulfonylaniline
CID 169172352
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 102716081
1-[1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanol
CID 102716130
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane
CID 102715943
2-chloro-6-(2-methylpiperidin-1-yl)-4-(trifluoromethyl)pyridine
CID 102715411
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylpiperidin-3-ol
CID 102716221
4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2,5-dimethylmorpholine
CID 102715513
2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 102716047
3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one
CID 170161080
1-[(6-bromo-3-pyridinyl)sulfanyl]-4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 169172436
(3R)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 68804646

Frequently Asked Questions

What is the IUPAC name of CID 176590079?
The IUPAC name of CID 176590079 (CID 176590079) is not available.
What is the SMILES notation for CID 176590079?
The canonical SMILES for CID 176590079 is [C-]#[N+]C1CN(c2cc(C(F)(F)F)cc(Cl)n2)CCN1[B]C=O.
What is the InChIKey of CID 176590079?
The InChIKey is FKJVSDOWUHWBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BClF3N4O/c1-18-11-6-20(2-3-21(11)13-7-22)10-5-8(12(15,16)17)4-9(14)19-10/h4-5,7,11H,2-3,6H2.
What are the key properties of CID 176590079?
CID 176590079 has a molecular weight of 329.50 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176590079 is sourced from PubChem (CID 176590079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).