CID 176921345

C21H32F3N2OSn — CID 176921345

IUPAC—
SMILESCC.CCCC[Sn](CCCC)c1cc(C)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C11H8F3N2O.2C4H9.C2H6.Sn/c1-8-6-7-15-16(8)9-2-4-10(5-3-9)17-11(12,13)14;2*1-3-4-2;1-2;/h2-6H,1H3;2*1,3-4H2,2H3;1-2H3;
InChIKeyROFDIOZJFKUXKH-UHFFFAOYSA-N
MW504.21 g/mol
LogP6.41
Rot. Bonds9

About CID 176921345

CID 176921345 (PubChem CID 176921345) has the molecular formula C21H32F3N2OSn and a molecular weight of 504.21 g/mol.

Molecular Properties

Compound NameCID 176921345
PubChem CID176921345
Molecular FormulaC21H32F3N2OSn
Molecular Weight504.21 g/mol
Exact Mass505.15
IUPAC Name—
SMILESCC.CCCC[Sn](CCCC)c1cc(C)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C11H8F3N2O.2C4H9.C2H6.Sn/c1-8-6-7-15-16(8)9-2-4-10(5-3-9)17-11(12,13)14;2*1-3-4-2;1-2;/h2-6H,1H3;2*1,3-4H2,2H3;1-2H3;
InChIKeyROFDIOZJFKUXKH-UHFFFAOYSA-N
XLogP6.41
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.21
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine
CID 176922421
2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine
CID 176921168
2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine
CID 137371066
5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
CID 22475402
3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal
CID 86639938
5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
CID 22475395
2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine
CID 176921871
5-methyl-1-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-3-amine
CID 114281023
N-heptyl-4-(trifluoromethoxy)aniline
CID 43129251
1-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethanol
CID 66489417
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540
1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole
CID 176922029

Frequently Asked Questions

What is the IUPAC name of CID 176921345?
The IUPAC name of CID 176921345 (CID 176921345) is not available.
What is the SMILES notation for CID 176921345?
The canonical SMILES for CID 176921345 is CC.CCCC[Sn](CCCC)c1cc(C)n(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of CID 176921345?
The InChIKey is ROFDIOZJFKUXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N2O.2C4H9.C2H6.Sn/c1-8-6-7-15-16(8)9-2-4-10(5-3-9)17-11(12,13)14;2*1-3-4-2;1-2;/h2-6H,1H3;2*1,3-4H2,2H3;1-2H3;.
What are the key properties of CID 176921345?
CID 176921345 has a molecular weight of 504.21 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176921345 is sourced from PubChem (CID 176921345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).