N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine

C11H15F3N2 — CID 94261042

IUPACN'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine
SMILESNCCCCNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H15F3N2/c12-11(13,14)9-4-3-5-10(8-9)16-7-2-1-6-15/h3-5,8,16H,1-2,6-7,15H2
InChIKeyOVAUKVLLNWYJEN-UHFFFAOYSA-N
MW232.25 g/mol
LogP2.86
Rot. Bonds5

About N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine

N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine (PubChem CID 94261042) has the molecular formula C11H15F3N2 and a molecular weight of 232.25 g/mol. Its IUPAC name is N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine
PubChem CID94261042
Molecular FormulaC11H15F3N2
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC NameN'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine
SMILESNCCCCNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H15F3N2/c12-11(13,14)9-4-3-5-10(8-9)16-7-2-1-6-15/h3-5,8,16H,1-2,6-7,15H2
InChIKeyOVAUKVLLNWYJEN-UHFFFAOYSA-N
XLogP2.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.86
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
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid
CID 134094897
N-hept-6-enyl-3-(trifluoromethyl)aniline
CID 107006422
N-(4-fluorophenyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54806053
N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54807366
N-[3-(furan-2-yl)propyl]-3-(trifluoromethyl)aniline
CID 83960475
N'-phenylheptane-1,7-diamine
CID 61149618
3-(4-aminobutylamino)benzonitrile
CID 94253346
N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54809449
1-[3-(6-aminohexylamino)phenyl]ethanol
CID 83962976

Frequently Asked Questions

What is the IUPAC name of N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine?
The IUPAC name of N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine (CID 94261042) is N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine.
What is the SMILES notation for N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine?
The canonical SMILES for N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine is NCCCCNc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine?
The InChIKey is OVAUKVLLNWYJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2/c12-11(13,14)9-4-3-5-10(8-9)16-7-2-1-6-15/h3-5,8,16H,1-2,6-7,15H2.
What are the key properties of N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine?
N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine has a molecular weight of 232.25 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine is sourced from PubChem (CID 94261042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).