(2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine

C9H19FN2 — CID 89228286

IUPAC(2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine
SMILESCNC[C@@H](F)[C@H](C)CNC1CC1
InChIInChI=1S/C9H19FN2/c1-7(9(10)6-11-2)5-12-8-3-4-8/h7-9,11-12H,3-6H2,1-2H3/t7-,9-/m1/s1
InChIKeyLVNBUMYTVSQSFK-VXNVDRBHSA-N
MW174.26 g/mol
LogP0.93
Rot. Bonds6

About (2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine

(2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine (PubChem CID 89228286) has the molecular formula C9H19FN2 and a molecular weight of 174.26 g/mol. Its IUPAC name is (2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine.

Molecular Properties

Compound Name(2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine
PubChem CID89228286
Molecular FormulaC9H19FN2
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC Name(2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine
SMILESCNC[C@@H](F)[C@H](C)CNC1CC1
InChIInChI=1S/C9H19FN2/c1-7(9(10)6-11-2)5-12-8-3-4-8/h7-9,11-12H,3-6H2,1-2H3/t7-,9-/m1/s1
InChIKeyLVNBUMYTVSQSFK-VXNVDRBHSA-N
XLogP0.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine?
The IUPAC name of (2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine (CID 89228286) is (2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine.
What is the SMILES notation for (2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine?
The canonical SMILES for (2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine is CNC[C@@H](F)[C@H](C)CNC1CC1.
What is the InChIKey of (2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine?
The InChIKey is LVNBUMYTVSQSFK-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H19FN2/c1-7(9(10)6-11-2)5-12-8-3-4-8/h7-9,11-12H,3-6H2,1-2H3/t7-,9-/m1/s1.
What are the key properties of (2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine?
(2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine has a molecular weight of 174.26 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-cyclopropyl-3-fluoro-N',2-dimethylbutane-1,4-diamine is sourced from PubChem (CID 89228286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).