4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine

C14H20F3N — CID 88873490

IUPAC4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine
SMILESCC(C)(C)c1cc(F)c(F)c(CCCCN)c1F
InChIInChI=1S/C14H20F3N/c1-14(2,3)10-8-11(15)13(17)9(12(10)16)6-4-5-7-18/h8H,4-7,18H2,1-3H3
InChIKeyHCBSLEDAWXORMD-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.68
Rot. Bonds4

About 4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine

4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine (PubChem CID 88873490) has the molecular formula C14H20F3N and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine
PubChem CID88873490
Molecular FormulaC14H20F3N
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine
SMILESCC(C)(C)c1cc(F)c(F)c(CCCCN)c1F
InChIInChI=1S/C14H20F3N/c1-14(2,3)10-8-11(15)13(17)9(12(10)16)6-4-5-7-18/h8H,4-7,18H2,1-3H3
InChIKeyHCBSLEDAWXORMD-UHFFFAOYSA-N
XLogP3.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine?
The IUPAC name of 4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine (CID 88873490) is 4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine.
What is the SMILES notation for 4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine?
The canonical SMILES for 4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine is CC(C)(C)c1cc(F)c(F)c(CCCCN)c1F.
What is the InChIKey of 4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine?
The InChIKey is HCBSLEDAWXORMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N/c1-14(2,3)10-8-11(15)13(17)9(12(10)16)6-4-5-7-18/h8H,4-7,18H2,1-3H3.
What are the key properties of 4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine?
4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine has a molecular weight of 259.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine is sourced from PubChem (CID 88873490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).