CID 172565067

C16H29BF9N — CID 172565067

IUPAC—
SMILESCCCC.FC(F)C(F)(F)CCCCNCCCCC(F)(F)C(F)F.[B]F
InChIInChI=1S/C12H19F8N.C4H10.BF/c13-9(14)11(17,18)5-1-3-7-21-8-4-2-6-12(19,20)10(15)16;1-3-4-2;1-2/h9-10,21H,1-8H2;3-4H2,1-2H3;
InChIKeyLQSFMJHQIFWQBM-UHFFFAOYSA-N
MW417.21 g/mol
LogP6.56
Rot. Bonds13

About CID 172565067

CID 172565067 (PubChem CID 172565067) has the molecular formula C16H29BF9N and a molecular weight of 417.21 g/mol.

Molecular Properties

Compound NameCID 172565067
PubChem CID172565067
Molecular FormulaC16H29BF9N
Molecular Weight417.21 g/mol
Exact Mass417.22
IUPAC Name—
SMILESCCCC.FC(F)C(F)(F)CCCCNCCCCC(F)(F)C(F)F.[B]F
InChIInChI=1S/C12H19F8N.C4H10.BF/c13-9(14)11(17,18)5-1-3-7-21-8-4-2-6-12(19,20)10(15)16;1-3-4-2;1-2/h9-10,21H,1-8H2;3-4H2,1-2H3;
InChIKeyLQSFMJHQIFWQBM-UHFFFAOYSA-N
XLogP6.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 172565161
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CID 106289504
N-propyl-4-(2,2,3,3-tetrafluoropropoxy)butan-1-amine
CID 62455623
N-ethyl-4-(2,2,3,3-tetrafluoropropoxy)butan-1-amine
CID 62455622
4,4,5,5-tetrafluoropentan-1-amine
CID 130986187
N',N'-dimethyl-N-(5,5,5-trifluoropentyl)ethane-1,2-diamine
CID 115518829
18,18-dimethyl-N-octadecylnonadecan-1-amine
CID 154404952
N-(3-ethylsulfanylpropyl)-2,2,3,3-tetrafluoropropan-1-amine
CID 103529290
sulfanium;N-decyldecan-1-amine;chloride
CID 158756952
3,3-dimethyl-N-(5,5,5-trifluoropentyl)butan-1-amine
CID 115517334
N-(12,12-dimethyltridecyl)hexadecan-1-amine;hydrobromide
CID 174728206
N-hexadecyl-18,18-dimethylnonadecan-1-amine;hydrochloride
CID 173196630

Frequently Asked Questions

What is the IUPAC name of CID 172565067?
The IUPAC name of CID 172565067 (CID 172565067) is not available.
What is the SMILES notation for CID 172565067?
The canonical SMILES for CID 172565067 is CCCC.FC(F)C(F)(F)CCCCNCCCCC(F)(F)C(F)F.[B]F.
What is the InChIKey of CID 172565067?
The InChIKey is LQSFMJHQIFWQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F8N.C4H10.BF/c13-9(14)11(17,18)5-1-3-7-21-8-4-2-6-12(19,20)10(15)16;1-3-4-2;1-2/h9-10,21H,1-8H2;3-4H2,1-2H3;.
What are the key properties of CID 172565067?
CID 172565067 has a molecular weight of 417.21 g/mol, XLogP of 6.56, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172565067 is sourced from PubChem (CID 172565067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).