4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine

C17H25F2N — CID 65089879

IUPAC4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine
SMILESCC(C)(C)C1CCCC(Nc2cccc(F)c2F)CC1
InChIInChI=1S/C17H25F2N/c1-17(2,3)12-6-4-7-13(11-10-12)20-15-9-5-8-14(18)16(15)19/h5,8-9,12-13,20H,4,6-7,10-11H2,1-3H3
InChIKeyLAGDXZBADLCBRF-UHFFFAOYSA-N
MW281.39 g/mol
LogP5.37
Rot. Bonds2

About 4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine

4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine (PubChem CID 65089879) has the molecular formula C17H25F2N and a molecular weight of 281.39 g/mol. Its IUPAC name is 4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine
PubChem CID65089879
Molecular FormulaC17H25F2N
Molecular Weight281.39 g/mol
Exact Mass281.20
IUPAC Name4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine
SMILESCC(C)(C)C1CCCC(Nc2cccc(F)c2F)CC1
InChIInChI=1S/C17H25F2N/c1-17(2,3)12-6-4-7-13(11-10-12)20-15-9-5-8-14(18)16(15)19/h5,8-9,12-13,20H,4,6-7,10-11H2,1-3H3
InChIKeyLAGDXZBADLCBRF-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.39
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine?
The IUPAC name of 4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine (CID 65089879) is 4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine?
The canonical SMILES for 4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine is CC(C)(C)C1CCCC(Nc2cccc(F)c2F)CC1.
What is the InChIKey of 4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine?
The InChIKey is LAGDXZBADLCBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N/c1-17(2,3)12-6-4-7-13(11-10-12)20-15-9-5-8-14(18)16(15)19/h5,8-9,12-13,20H,4,6-7,10-11H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine?
4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine has a molecular weight of 281.39 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine is sourced from PubChem (CID 65089879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).