(3S)-4-chloro-3-fluorobutan-2-amine

C4H9ClFN — CID 166828039

IUPAC(3S)-4-chloro-3-fluorobutan-2-amine
SMILESCC(N)[C@H](F)CCl
InChIInChI=1S/C4H9ClFN/c1-3(7)4(6)2-5/h3-4H,2,7H2,1H3/t3?,4-/m1/s1
InChIKeyXXYBQTVBWWFJMW-SRBOSORUSA-N
MW125.57 g/mol
LogP0.91
Rot. Bonds2

About (3S)-4-chloro-3-fluorobutan-2-amine

(3S)-4-chloro-3-fluorobutan-2-amine (PubChem CID 166828039) has the molecular formula C4H9ClFN and a molecular weight of 125.57 g/mol. Its IUPAC name is (3S)-4-chloro-3-fluorobutan-2-amine.

Molecular Properties

Compound Name(3S)-4-chloro-3-fluorobutan-2-amine
PubChem CID166828039
Molecular FormulaC4H9ClFN
Molecular Weight125.57 g/mol
Exact Mass125.04
IUPAC Name(3S)-4-chloro-3-fluorobutan-2-amine
SMILESCC(N)[C@H](F)CCl
InChIInChI=1S/C4H9ClFN/c1-3(7)4(6)2-5/h3-4H,2,7H2,1H3/t3?,4-/m1/s1
InChIKeyXXYBQTVBWWFJMW-SRBOSORUSA-N
XLogP0.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.57
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-chloro-3-fluorobutan-2-amine?
The IUPAC name of (3S)-4-chloro-3-fluorobutan-2-amine (CID 166828039) is (3S)-4-chloro-3-fluorobutan-2-amine.
What is the SMILES notation for (3S)-4-chloro-3-fluorobutan-2-amine?
The canonical SMILES for (3S)-4-chloro-3-fluorobutan-2-amine is CC(N)[C@H](F)CCl.
What is the InChIKey of (3S)-4-chloro-3-fluorobutan-2-amine?
The InChIKey is XXYBQTVBWWFJMW-SRBOSORUSA-N. The full InChI is InChI=1S/C4H9ClFN/c1-3(7)4(6)2-5/h3-4H,2,7H2,1H3/t3?,4-/m1/s1.
What are the key properties of (3S)-4-chloro-3-fluorobutan-2-amine?
(3S)-4-chloro-3-fluorobutan-2-amine has a molecular weight of 125.57 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-chloro-3-fluorobutan-2-amine is sourced from PubChem (CID 166828039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).