3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine

C13H16F3N — CID 105005965

IUPAC3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine
SMILESC=C(CC)CC(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N/c1-3-9(2)8-12(17)10-4-6-11(7-5-10)13(14,15)16/h4-7,12H,2-3,8,17H2,1H3
InChIKeyNBNZCEUZLHZRGB-UHFFFAOYSA-N
MW243.27 g/mol
LogP4.06
Rot. Bonds4

About 3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine

3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine (PubChem CID 105005965) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine.

Molecular Properties

Compound Name3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine
PubChem CID105005965
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine
SMILESC=C(CC)CC(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N/c1-3-9(2)8-12(17)10-4-6-11(7-5-10)13(14,15)16/h4-7,12H,2-3,8,17H2,1H3
InChIKeyNBNZCEUZLHZRGB-UHFFFAOYSA-N
XLogP4.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine?
The IUPAC name of 3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine (CID 105005965) is 3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine.
What is the SMILES notation for 3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine?
The canonical SMILES for 3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine is C=C(CC)CC(N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine?
The InChIKey is NBNZCEUZLHZRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-3-9(2)8-12(17)10-4-6-11(7-5-10)13(14,15)16/h4-7,12H,2-3,8,17H2,1H3.
What are the key properties of 3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine?
3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine has a molecular weight of 243.27 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-1-amine is sourced from PubChem (CID 105005965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).