N'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine

C15H23F3N2O — CID 63762112

IUPACN'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
SMILESCCC(CC)N(CCN)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H23F3N2O/c1-3-13(4-2)20(10-9-19)11-12-5-7-14(8-6-12)21-15(16,17)18/h5-8,13H,3-4,9-11,19H2,1-2H3
InChIKeyXBTPPIJFECHJGC-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.53
Rot. Bonds8

About N'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine

N'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine (PubChem CID 63762112) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is N'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
PubChem CID63762112
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC NameN'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
SMILESCCC(CC)N(CCN)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H23F3N2O/c1-3-13(4-2)20(10-9-19)11-12-5-7-14(8-6-12)21-15(16,17)18/h5-8,13H,3-4,9-11,19H2,1-2H3
InChIKeyXBTPPIJFECHJGC-UHFFFAOYSA-N
XLogP3.53
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine (CID 63762112) is N'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine is CCC(CC)N(CCN)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is XBTPPIJFECHJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-3-13(4-2)20(10-9-19)11-12-5-7-14(8-6-12)21-15(16,17)18/h5-8,13H,3-4,9-11,19H2,1-2H3.
What are the key properties of N'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine?
N'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 304.36 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pentan-3-yl-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 63762112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).