CID 165399095

C16H14B2ClF3N2O3 — CID 165399095

IUPAC—
SMILES[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CCC(C=O)NC=O
InChIInChI=1S/C16H14B2ClF3N2O3/c1-8-10-4-12(16(20,21)22)13(19)5-11(10)15(17,18)24(8)14(27)3-2-9(6-25)23-7-26/h4-9H,2-3H2,1H3,(H,23,26)
InChIKeyBMAHYYXRGAMAMA-UHFFFAOYSA-N
MW396.37 g/mol
LogP1.80
Rot. Bonds6

About CID 165399095

CID 165399095 (PubChem CID 165399095) has the molecular formula C16H14B2ClF3N2O3 and a molecular weight of 396.37 g/mol.

Molecular Properties

Compound NameCID 165399095
PubChem CID165399095
Molecular FormulaC16H14B2ClF3N2O3
Molecular Weight396.37 g/mol
Exact Mass396.08
IUPAC Name—
SMILES[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CCC(C=O)NC=O
InChIInChI=1S/C16H14B2ClF3N2O3/c1-8-10-4-12(16(20,21)22)13(19)5-11(10)15(17,18)24(8)14(27)3-2-9(6-25)23-7-26/h4-9H,2-3H2,1H3,(H,23,26)
InChIKeyBMAHYYXRGAMAMA-UHFFFAOYSA-N
XLogP1.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[[2-(3-Chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one
CID 144997331
5-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822864
5-[3-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane
CID 156822886
5-[3-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 156822887
CID 156822926
CID 156822926
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822957
CID 156823021
CID 156823021
CID 156823066
CID 156823066
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 156823232
CID 165399094
CID 165399094
[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine
CID 165399103
[[5-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite
CID 165399119

Frequently Asked Questions

What is the IUPAC name of CID 165399095?
The IUPAC name of CID 165399095 (CID 165399095) is not available.
What is the SMILES notation for CID 165399095?
The canonical SMILES for CID 165399095 is [B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CCC(C=O)NC=O.
What is the InChIKey of CID 165399095?
The InChIKey is BMAHYYXRGAMAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14B2ClF3N2O3/c1-8-10-4-12(16(20,21)22)13(19)5-11(10)15(17,18)24(8)14(27)3-2-9(6-25)23-7-26/h4-9H,2-3H2,1H3,(H,23,26).
What are the key properties of CID 165399095?
CID 165399095 has a molecular weight of 396.37 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165399095 is sourced from PubChem (CID 165399095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).