5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline

C13H19FN2O2 — CID 155573765

IUPAC5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline
SMILESCC1(C)OC[C@H](CNc2cc(CN)ccc2F)O1
InChIInChI=1S/C13H19FN2O2/c1-13(2)17-8-10(18-13)7-16-12-5-9(6-15)3-4-11(12)14/h3-5,10,16H,6-8,15H2,1-2H3/t10-/m0/s1
InChIKeyGKIPCBJAWSCKSB-JTQLQIEISA-N
MW254.30 g/mol
LogP1.85
Rot. Bonds4

About 5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline

5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline (PubChem CID 155573765) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline
PubChem CID155573765
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline
SMILESCC1(C)OC[C@H](CNc2cc(CN)ccc2F)O1
InChIInChI=1S/C13H19FN2O2/c1-13(2)17-8-10(18-13)7-16-12-5-9(6-15)3-4-11(12)14/h3-5,10,16H,6-8,15H2,1-2H3/t10-/m0/s1
InChIKeyGKIPCBJAWSCKSB-JTQLQIEISA-N
XLogP1.85
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline?
The IUPAC name of 5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline (CID 155573765) is 5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline.
What is the SMILES notation for 5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline?
The canonical SMILES for 5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline is CC1(C)OC[C@H](CNc2cc(CN)ccc2F)O1.
What is the InChIKey of 5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline?
The InChIKey is GKIPCBJAWSCKSB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-13(2)17-8-10(18-13)7-16-12-5-9(6-15)3-4-11(12)14/h3-5,10,16H,6-8,15H2,1-2H3/t10-/m0/s1.
What are the key properties of 5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline?
5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline has a molecular weight of 254.30 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-fluoroaniline is sourced from PubChem (CID 155573765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).