3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine

C9H17FN2 — CID 18983363

IUPAC3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine
SMILESCCC(C)C1(CF)CN=C(N)C1
InChIInChI=1S/C9H17FN2/c1-3-7(2)9(5-10)4-8(11)12-6-9/h7H,3-6H2,1-2H3,(H2,11,12)
InChIKeyDTIBPIBCYSZWEJ-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.75
Rot. Bonds3

About 3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine

3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine (PubChem CID 18983363) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine.

Molecular Properties

Compound Name3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine
PubChem CID18983363
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine
SMILESCCC(C)C1(CF)CN=C(N)C1
InChIInChI=1S/C9H17FN2/c1-3-7(2)9(5-10)4-8(11)12-6-9/h7H,3-6H2,1-2H3,(H2,11,12)
InChIKeyDTIBPIBCYSZWEJ-UHFFFAOYSA-N
XLogP1.75
TPSA38.38 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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine?
The IUPAC name of 3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine (CID 18983363) is 3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine.
What is the SMILES notation for 3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine?
The canonical SMILES for 3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine is CCC(C)C1(CF)CN=C(N)C1.
What is the InChIKey of 3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine?
The InChIKey is DTIBPIBCYSZWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2/c1-3-7(2)9(5-10)4-8(11)12-6-9/h7H,3-6H2,1-2H3,(H2,11,12).
What are the key properties of 3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine?
3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine has a molecular weight of 172.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-3-(fluoromethyl)-2,4-dihydropyrrol-5-amine is sourced from PubChem (CID 18983363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).