N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

C13H19F3N2 — CID 54807366

IUPACN-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCCCCNCCNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2/c1-2-3-7-17-8-9-18-12-6-4-5-11(10-12)13(14,15)16/h4-6,10,17-18H,2-3,7-9H2,1H3
InChIKeyOGKYMJVPVCOELQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.51
Rot. Bonds7

About N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 54807366) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID54807366
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC NameN-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCCCCNCCNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2/c1-2-3-7-17-8-9-18-12-6-4-5-11(10-12)13(14,15)16/h4-6,10,17-18H,2-3,7-9H2,1H3
InChIKeyOGKYMJVPVCOELQ-UHFFFAOYSA-N
XLogP3.51
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.51
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-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 94261042
N-(4-fluorophenyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54806053
2-(heptylamino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54814618
1-N-butyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043779
N-[3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 162576470
N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54809449
N-octyl-N'-phenylethane-1,2-diamine
CID 115568749
magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate)
CID 159896907
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 54807366) is N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is CCCCNCCNc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is OGKYMJVPVCOELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-2-3-7-17-8-9-18-12-6-4-5-11(10-12)13(14,15)16/h4-6,10,17-18H,2-3,7-9H2,1H3.
What are the key properties of N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 260.30 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 54807366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).