N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine

C19H27F3N2 — CID 162537190

IUPACN',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCC12CC(c3ccc(C(F)(F)F)cc3)(C1)C2
InChIInChI=1S/C19H27F3N2/c1-3-24(4-2)10-9-23-14-17-11-18(12-17,13-17)15-5-7-16(8-6-15)19(20,21)22/h5-8,23H,3-4,9-14H2,1-2H3
InChIKeyCQVKUQCGMYDJOP-UHFFFAOYSA-N
MW340.43 g/mol
LogP4.06
Rot. Bonds8

About N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine

N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine (PubChem CID 162537190) has the molecular formula C19H27F3N2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine
PubChem CID162537190
Molecular FormulaC19H27F3N2
Molecular Weight340.43 g/mol
Exact Mass340.21
IUPAC NameN',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCC12CC(c3ccc(C(F)(F)F)cc3)(C1)C2
InChIInChI=1S/C19H27F3N2/c1-3-24(4-2)10-9-23-14-17-11-18(12-17,13-17)15-5-7-16(8-6-15)19(20,21)22/h5-8,23H,3-4,9-14H2,1-2H3
InChIKeyCQVKUQCGMYDJOP-UHFFFAOYSA-N
XLogP4.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine (CID 162537190) is N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine is CCN(CC)CCNCC12CC(c3ccc(C(F)(F)F)cc3)(C1)C2.
What is the InChIKey of N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine?
The InChIKey is CQVKUQCGMYDJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2/c1-3-24(4-2)10-9-23-14-17-11-18(12-17,13-17)15-5-7-16(8-6-15)19(20,21)22/h5-8,23H,3-4,9-14H2,1-2H3.
What are the key properties of N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine?
N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine has a molecular weight of 340.43 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 162537190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).