21-(trifluoromethyl)hentetracontane-1,41-diamine

C42H85F3N2 — CID 150441397

IUPAC21-(trifluoromethyl)hentetracontane-1,41-diamine
SMILESNCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCN)C(F)(F)F
InChIInChI=1S/C42H85F3N2/c43-42(44,45)41(37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-39-46)38-34-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-36-40-47/h41H,1-40,46-47H2
InChIKeyHLVPXTPKPACJMB-UHFFFAOYSA-N
MW675.15 g/mol
LogP14.91
Rot. Bonds40

About 21-(trifluoromethyl)hentetracontane-1,41-diamine

21-(trifluoromethyl)hentetracontane-1,41-diamine (PubChem CID 150441397) has the molecular formula C42H85F3N2 and a molecular weight of 675.15 g/mol. Its IUPAC name is 21-(trifluoromethyl)hentetracontane-1,41-diamine.

Molecular Properties

Compound Name21-(trifluoromethyl)hentetracontane-1,41-diamine
PubChem CID150441397
Molecular FormulaC42H85F3N2
Molecular Weight675.15 g/mol
Exact Mass674.67
IUPAC Name21-(trifluoromethyl)hentetracontane-1,41-diamine
SMILESNCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCN)C(F)(F)F
InChIInChI=1S/C42H85F3N2/c43-42(44,45)41(37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-39-46)38-34-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-36-40-47/h41H,1-40,46-47H2
InChIKeyHLVPXTPKPACJMB-UHFFFAOYSA-N
XLogP14.91
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.15
LogP ≤ 514.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-6,6,6-trifluorohexane-1,5-diamine;hydrochloride
CID 171203123
36-methylheptatriacontan-1-amine
CID 134324173
pentacosane-1,13,25-triamine
CID 174653759
18-methylnonadecan-1-amine;hydrochloride
CID 173047380
octadecane-1,6,7,18-tetramine
CID 56630973
(6R,7S)-dodecane-1,6,7,12-tetramine
CID 124604183
octane-1,4,8-triamine
CID 18544198
6-fluoro-7,7-dimethyloctan-1-amine
CID 83855226
octatriacontane-1,38-diamine
CID 54235792
6-fluoroheptan-1-amine
CID 83855129
decane-1,10-diamine;nonane-1,9-diamine
CID 18179225
20,21,21,21-tetrafluoro-20-(trifluoromethyl)henicosan-1-amine
CID 155015019

Frequently Asked Questions

What is the IUPAC name of 21-(trifluoromethyl)hentetracontane-1,41-diamine?
The IUPAC name of 21-(trifluoromethyl)hentetracontane-1,41-diamine (CID 150441397) is 21-(trifluoromethyl)hentetracontane-1,41-diamine.
What is the SMILES notation for 21-(trifluoromethyl)hentetracontane-1,41-diamine?
The canonical SMILES for 21-(trifluoromethyl)hentetracontane-1,41-diamine is NCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCN)C(F)(F)F.
What is the InChIKey of 21-(trifluoromethyl)hentetracontane-1,41-diamine?
The InChIKey is HLVPXTPKPACJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H85F3N2/c43-42(44,45)41(37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-39-46)38-34-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-36-40-47/h41H,1-40,46-47H2.
What are the key properties of 21-(trifluoromethyl)hentetracontane-1,41-diamine?
21-(trifluoromethyl)hentetracontane-1,41-diamine has a molecular weight of 675.15 g/mol, XLogP of 14.91, 40 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(trifluoromethyl)hentetracontane-1,41-diamine is sourced from PubChem (CID 150441397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).