(2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine

C9H17FN2 — CID 174021371

IUPAC(2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine
SMILESC[C@@H]1C=C(NCCF)[C@H](C)N1C
InChIInChI=1S/C9H17FN2/c1-7-6-9(11-5-4-10)8(2)12(7)3/h6-8,11H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyVNFCDDAXJYJJML-SFYZADRCSA-N
MW172.25 g/mol
LogP1.15
Rot. Bonds3

About (2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine

(2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine (PubChem CID 174021371) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is (2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine.

Molecular Properties

Compound Name(2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine
PubChem CID174021371
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name(2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine
SMILESC[C@@H]1C=C(NCCF)[C@H](C)N1C
InChIInChI=1S/C9H17FN2/c1-7-6-9(11-5-4-10)8(2)12(7)3/h6-8,11H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyVNFCDDAXJYJJML-SFYZADRCSA-N
XLogP1.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine?
The IUPAC name of (2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine (CID 174021371) is (2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine.
What is the SMILES notation for (2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine?
The canonical SMILES for (2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine is C[C@@H]1C=C(NCCF)[C@H](C)N1C.
What is the InChIKey of (2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine?
The InChIKey is VNFCDDAXJYJJML-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17FN2/c1-7-6-9(11-5-4-10)8(2)12(7)3/h6-8,11H,4-5H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of (2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine?
(2S,5R)-N-(2-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine has a molecular weight of 172.25 g/mol, XLogP of 1.15, 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-fluoroethyl)-1,2,5-trimethyl-2,5-dihydropyrrol-3-amine is sourced from PubChem (CID 174021371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).