N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine

C16H25FN2 — CID 143181425

IUPACN-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine
SMILESCN1CCC(C2=CC(NC(C)(C)C)=CCC=C2F)C1
InChIInChI=1S/C16H25FN2/c1-16(2,3)18-13-6-5-7-15(17)14(10-13)12-8-9-19(4)11-12/h6-7,10,12,18H,5,8-9,11H2,1-4H3
InChIKeyKJXMKNHSPVEUQO-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.39
Rot. Bonds2

About N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine

N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine (PubChem CID 143181425) has the molecular formula C16H25FN2 and a molecular weight of 264.39 g/mol. Its IUPAC name is N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine
PubChem CID143181425
Molecular FormulaC16H25FN2
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC NameN-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine
SMILESCN1CCC(C2=CC(NC(C)(C)C)=CCC=C2F)C1
InChIInChI=1S/C16H25FN2/c1-16(2,3)18-13-6-5-7-15(17)14(10-13)12-8-9-19(4)11-12/h6-7,10,12,18H,5,8-9,11H2,1-4H3
InChIKeyKJXMKNHSPVEUQO-UHFFFAOYSA-N
XLogP3.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine (CID 143181425) is N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine is CN1CCC(C2=CC(NC(C)(C)C)=CCC=C2F)C1.
What is the InChIKey of N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine?
The InChIKey is KJXMKNHSPVEUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2/c1-16(2,3)18-13-6-5-7-15(17)14(10-13)12-8-9-19(4)11-12/h6-7,10,12,18H,5,8-9,11H2,1-4H3.
What are the key properties of N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine?
N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine has a molecular weight of 264.39 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 143181425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).