(2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine

C9H16FIN2 — CID 174021374

IUPAC(2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine
SMILESCC(F)CNC1=C[C@@H](C)N(I)[C@H]1C
InChIInChI=1S/C9H16FIN2/c1-6(10)5-12-9-4-7(2)13(11)8(9)3/h4,6-8,12H,5H2,1-3H3/t6?,7-,8+/m1/s1
InChIKeyQOKHEYXJEOEQDQ-VVXQKDJTSA-N
MW298.14 g/mol
LogP2.26
Rot. Bonds3

About (2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine

(2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine (PubChem CID 174021374) has the molecular formula C9H16FIN2 and a molecular weight of 298.14 g/mol. Its IUPAC name is (2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine.

Molecular Properties

Compound Name(2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine
PubChem CID174021374
Molecular FormulaC9H16FIN2
Molecular Weight298.14 g/mol
Exact Mass298.03
IUPAC Name(2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine
SMILESCC(F)CNC1=C[C@@H](C)N(I)[C@H]1C
InChIInChI=1S/C9H16FIN2/c1-6(10)5-12-9-4-7(2)13(11)8(9)3/h4,6-8,12H,5H2,1-3H3/t6?,7-,8+/m1/s1
InChIKeyQOKHEYXJEOEQDQ-VVXQKDJTSA-N
XLogP2.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine?
The IUPAC name of (2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine (CID 174021374) is (2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine.
What is the SMILES notation for (2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine?
The canonical SMILES for (2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine is CC(F)CNC1=C[C@@H](C)N(I)[C@H]1C.
What is the InChIKey of (2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine?
The InChIKey is QOKHEYXJEOEQDQ-VVXQKDJTSA-N. The full InChI is InChI=1S/C9H16FIN2/c1-6(10)5-12-9-4-7(2)13(11)8(9)3/h4,6-8,12H,5H2,1-3H3/t6?,7-,8+/m1/s1.
What are the key properties of (2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine?
(2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine has a molecular weight of 298.14 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-(2-fluoropropyl)-1-iodo-2,5-dimethyl-2,5-dihydropyrrol-3-amine is sourced from PubChem (CID 174021374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).