N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine

C22H29FN2 — CID 112772561

IUPACN-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
SMILESCC(C)c1ccc(C(C)NCc2c(F)cccc2N2CCCC2)cc1
InChIInChI=1S/C22H29FN2/c1-16(2)18-9-11-19(12-10-18)17(3)24-15-20-21(23)7-6-8-22(20)25-13-4-5-14-25/h6-12,16-17,24H,4-5,13-15H2,1-3H3
InChIKeyRKFCEDPNEZOMKE-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.40
Rot. Bonds6

About N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine

N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine (PubChem CID 112772561) has the molecular formula C22H29FN2 and a molecular weight of 340.49 g/mol. Its IUPAC name is N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
PubChem CID112772561
Molecular FormulaC22H29FN2
Molecular Weight340.49 g/mol
Exact Mass340.23
IUPAC NameN-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
SMILESCC(C)c1ccc(C(C)NCc2c(F)cccc2N2CCCC2)cc1
InChIInChI=1S/C22H29FN2/c1-16(2)18-9-11-19(12-10-18)17(3)24-15-20-21(23)7-6-8-22(20)25-13-4-5-14-25/h6-12,16-17,24H,4-5,13-15H2,1-3H3
InChIKeyRKFCEDPNEZOMKE-UHFFFAOYSA-N
XLogP5.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine?
The IUPAC name of N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine (CID 112772561) is N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine.
What is the SMILES notation for N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine?
The canonical SMILES for N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine is CC(C)c1ccc(C(C)NCc2c(F)cccc2N2CCCC2)cc1.
What is the InChIKey of N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine?
The InChIKey is RKFCEDPNEZOMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2/c1-16(2)18-9-11-19(12-10-18)17(3)24-15-20-21(23)7-6-8-22(20)25-13-4-5-14-25/h6-12,16-17,24H,4-5,13-15H2,1-3H3.
What are the key properties of N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine?
N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine has a molecular weight of 340.49 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine is sourced from PubChem (CID 112772561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).