3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline

C11H14ClFN2 — CID 42579858

IUPAC3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
SMILESFc1ccc(NC[C@@H]2CCCN2)cc1Cl
InChIInChI=1S/C11H14ClFN2/c12-10-6-8(3-4-11(10)13)15-7-9-2-1-5-14-9/h3-4,6,9,14-15H,1-2,5,7H2/t9-/m0/s1
InChIKeyBENQUZFIBNHXLZ-VIFPVBQESA-N
MW228.70 g/mol
LogP2.64
Rot. Bonds3

About 3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline

3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline (PubChem CID 42579858) has the molecular formula C11H14ClFN2 and a molecular weight of 228.70 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
PubChem CID42579858
Molecular FormulaC11H14ClFN2
Molecular Weight228.70 g/mol
Exact Mass228.08
IUPAC Name3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
SMILESFc1ccc(NC[C@@H]2CCCN2)cc1Cl
InChIInChI=1S/C11H14ClFN2/c12-10-6-8(3-4-11(10)13)15-7-9-2-1-5-14-9/h3-4,6,9,14-15H,1-2,5,7H2/t9-/m0/s1
InChIKeyBENQUZFIBNHXLZ-VIFPVBQESA-N
XLogP2.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline (CID 42579858) is 3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline is Fc1ccc(NC[C@@H]2CCCN2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline?
The InChIKey is BENQUZFIBNHXLZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14ClFN2/c12-10-6-8(3-4-11(10)13)15-7-9-2-1-5-14-9/h3-4,6,9,14-15H,1-2,5,7H2/t9-/m0/s1.
What are the key properties of 3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline?
3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline has a molecular weight of 228.70 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline is sourced from PubChem (CID 42579858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).