N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine

C6H13F3N2 — CID 115513664

IUPACN'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
SMILESNCCNCCCC(F)(F)F
InChIInChI=1S/C6H13F3N2/c7-6(8,9)2-1-4-11-5-3-10/h11H,1-5,10H2
InChIKeyIPTLWDPKZCOBQW-UHFFFAOYSA-N
MW170.18 g/mol
LogP0.88
Rot. Bonds5

About N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine

N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine (PubChem CID 115513664) has the molecular formula C6H13F3N2 and a molecular weight of 170.18 g/mol. Its IUPAC name is N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
PubChem CID115513664
Molecular FormulaC6H13F3N2
Molecular Weight170.18 g/mol
Exact Mass170.10
IUPAC NameN'-(4,4,4-trifluorobutyl)ethane-1,2-diamine
SMILESNCCNCCCC(F)(F)F
InChIInChI=1S/C6H13F3N2/c7-6(8,9)2-1-4-11-5-3-10/h11H,1-5,10H2
InChIKeyIPTLWDPKZCOBQW-UHFFFAOYSA-N
XLogP0.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 50.88
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'-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115513666
N'-(3,3,3-trifluoropropyl)hexane-1,6-diamine
CID 63228081
N-(4,4,4-trifluorobutyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 115520284
N-methyl-N'-(4,4,4-trifluorobutyl)butane-1,4-diamine
CID 115520274
4-(4,4,4-trifluorobutylamino)butanamide
CID 115513564
3-propyl-N'-(4,4,4-trifluorobutyl)hexane-1,6-diamine
CID 115520156
N'-(2-aminoethyl)-N-(4,4,4-trifluorobutyl)oxamide
CID 115514932
1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine
CID 115520181
3,3,3-tri(18F)fluoropropan-1-amine
CID 10154023
3-methyl-N'-(5,5,5-trifluoropentyl)hexane-1,6-diamine
CID 115520404
N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine
CID 57136754
4-methyl-N-(4,4,4-trifluorobutyl)pentan-1-amine
CID 115513588

Frequently Asked Questions

What is the IUPAC name of N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine?
The IUPAC name of N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine (CID 115513664) is N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine?
The canonical SMILES for N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine is NCCNCCCC(F)(F)F.
What is the InChIKey of N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine?
The InChIKey is IPTLWDPKZCOBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F3N2/c7-6(8,9)2-1-4-11-5-3-10/h11H,1-5,10H2.
What are the key properties of N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine?
N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine has a molecular weight of 170.18 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,4,4-trifluorobutyl)ethane-1,2-diamine is sourced from PubChem (CID 115513664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).