1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine

C15H23F3N2 — CID 115520442

IUPAC1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine
SMILESNC(CCCNCCCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H23F3N2/c16-15(17,18)10-4-5-11-20-12-6-9-14(19)13-7-2-1-3-8-13/h1-3,7-8,14,20H,4-6,9-12,19H2
InChIKeyDYSDJTAGCJAWAI-UHFFFAOYSA-N
MW288.36 g/mol
LogP3.79
Rot. Bonds9

About 1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine

1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine (PubChem CID 115520442) has the molecular formula C15H23F3N2 and a molecular weight of 288.36 g/mol. Its IUPAC name is 1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine.

Molecular Properties

Compound Name1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine
PubChem CID115520442
Molecular FormulaC15H23F3N2
Molecular Weight288.36 g/mol
Exact Mass288.18
IUPAC Name1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine
SMILESNC(CCCNCCCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H23F3N2/c16-15(17,18)10-4-5-11-20-12-6-9-14(19)13-7-2-1-3-8-13/h1-3,7-8,14,20H,4-6,9-12,19H2
InChIKeyDYSDJTAGCJAWAI-UHFFFAOYSA-N
XLogP3.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 53.79
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

N'-benzyl-1-phenylbutane-1,4-diamine
CID 55204537
5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine
CID 113327389
5,5,5-trifluoro-N-(3-methyl-2-phenylbutyl)pentan-1-amine
CID 107876331
N'-(7-methyloctyl)-1-phenylpropane-1,3-diamine
CID 107815640
(1S)-4,4,4-trifluoro-1-(4-phenylphenyl)butan-1-amine
CID 171228019
1-phenyl-5-(trifluoromethylsulfanyl)pentan-1-amine
CID 116627210
(1S)-1-(3-chlorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171219105
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105024260
1-phenyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 61150371
2-[(5,5,5-trifluoropentylamino)methyl]quinolin-4-amine
CID 115520378
1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105023906
1-(4-ethylphenyl)-5,5,5-trifluoropentan-1-amine
CID 113326937

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine?
The IUPAC name of 1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine (CID 115520442) is 1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine.
What is the SMILES notation for 1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine?
The canonical SMILES for 1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine is NC(CCCNCCCCC(F)(F)F)c1ccccc1.
What is the InChIKey of 1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine?
The InChIKey is DYSDJTAGCJAWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2/c16-15(17,18)10-4-5-11-20-12-6-9-14(19)13-7-2-1-3-8-13/h1-3,7-8,14,20H,4-6,9-12,19H2.
What are the key properties of 1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine?
1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine has a molecular weight of 288.36 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N'-(5,5,5-trifluoropentyl)butane-1,4-diamine is sourced from PubChem (CID 115520442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).