3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline

C11H13ClF2N2 — CID 66773665

IUPAC3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline
SMILESFC1(F)CN[C@H](CNc2cccc(Cl)c2)C1
InChIInChI=1S/C11H13ClF2N2/c12-8-2-1-3-9(4-8)15-6-10-5-11(13,14)7-16-10/h1-4,10,15-16H,5-7H2/t10-/m0/s1
InChIKeyXTIKGXVNBXNJNP-JTQLQIEISA-N
MW246.69 g/mol
LogP2.75
Rot. Bonds3

About 3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline

3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline (PubChem CID 66773665) has the molecular formula C11H13ClF2N2 and a molecular weight of 246.69 g/mol. Its IUPAC name is 3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline
PubChem CID66773665
Molecular FormulaC11H13ClF2N2
Molecular Weight246.69 g/mol
Exact Mass246.07
IUPAC Name3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline
SMILESFC1(F)CN[C@H](CNc2cccc(Cl)c2)C1
InChIInChI=1S/C11H13ClF2N2/c12-8-2-1-3-9(4-8)15-6-10-5-11(13,14)7-16-10/h1-4,10,15-16H,5-7H2/t10-/m0/s1
InChIKeyXTIKGXVNBXNJNP-JTQLQIEISA-N
XLogP2.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline?
The IUPAC name of 3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline (CID 66773665) is 3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline is FC1(F)CN[C@H](CNc2cccc(Cl)c2)C1.
What is the InChIKey of 3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline?
The InChIKey is XTIKGXVNBXNJNP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13ClF2N2/c12-8-2-1-3-9(4-8)15-6-10-5-11(13,14)7-16-10/h1-4,10,15-16H,5-7H2/t10-/m0/s1.
What are the key properties of 3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline?
3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline has a molecular weight of 246.69 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(2S)-4,4-difluoropyrrolidin-2-yl]methyl]aniline is sourced from PubChem (CID 66773665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).