CID 162580924

C10H12BF3N2O2 — CID 162580924

IUPAC—
SMILES[B]Cc1c(C)c(C(F)(F)F)nn1CC(=O)OCC
InChIInChI=1S/C10H12BF3N2O2/c1-3-18-8(17)5-16-7(4-11)6(2)9(15-16)10(12,13)14/h3-5H2,1-2H3
InChIKeyCQSFYFBTMYBWLC-UHFFFAOYSA-N
MW260.02 g/mol
LogP1.44
Rot. Bonds4

About CID 162580924

CID 162580924 (PubChem CID 162580924) has the molecular formula C10H12BF3N2O2 and a molecular weight of 260.02 g/mol.

Molecular Properties

Compound NameCID 162580924
PubChem CID162580924
Molecular FormulaC10H12BF3N2O2
Molecular Weight260.02 g/mol
Exact Mass260.09
IUPAC Name—
SMILES[B]Cc1c(C)c(C(F)(F)F)nn1CC(=O)OCC
InChIInChI=1S/C10H12BF3N2O2/c1-3-18-8(17)5-16-7(4-11)6(2)9(15-16)10(12,13)14/h3-5H2,1-2H3
InChIKeyCQSFYFBTMYBWLC-UHFFFAOYSA-N
XLogP1.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.02
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetic acid
CID 651055
ethyl [4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetate
CID 3460028
1H-Pyrazole-1-acetic acid, 5-methyl-3-(trifluoromethyl)-, ethyl ester
CID 667902
methyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 788041
ethyl [4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate
CID 757300
Methyl 5,6-dihydro-3-(trifluoromethyl)-1(4H)-cyclopentapyrazoleacetate
CID 788045
ethyl 2-(4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 667784
isopropyl [4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate
CID 779330
ethyl 2-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)acetate
CID 43647251
ethyl 2-[4-(aminomethyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetate hydrochloride
CID 71757883
1-Methylethyl 5,6-dihydro-3-(trifluoromethyl)-1(4H)-cyclopentapyrazoleacetate
CID 788047
Ethyl 2-(4-(aminomethyl)-3,5-dimethyl-1H-pyrazol-1-yl)acetate
CID 43647499

Frequently Asked Questions

What is the IUPAC name of CID 162580924?
The IUPAC name of CID 162580924 (CID 162580924) is not available.
What is the SMILES notation for CID 162580924?
The canonical SMILES for CID 162580924 is [B]Cc1c(C)c(C(F)(F)F)nn1CC(=O)OCC.
What is the InChIKey of CID 162580924?
The InChIKey is CQSFYFBTMYBWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BF3N2O2/c1-3-18-8(17)5-16-7(4-11)6(2)9(15-16)10(12,13)14/h3-5H2,1-2H3.
What are the key properties of CID 162580924?
CID 162580924 has a molecular weight of 260.02 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162580924 is sourced from PubChem (CID 162580924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).