N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine

C9H15F2N3 — CID 80605539

IUPACN-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(c1cncn1C)C(F)F
InChIInChI=1S/C9H15F2N3/c1-3-4-13-8(9(10)11)7-5-12-6-14(7)2/h5-6,8-9,13H,3-4H2,1-2H3
InChIKeyQOSUGOSHLUXDMQ-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.73
Rot. Bonds5

About N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine

N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine (PubChem CID 80605539) has the molecular formula C9H15F2N3 and a molecular weight of 203.24 g/mol. Its IUPAC name is N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine
PubChem CID80605539
Molecular FormulaC9H15F2N3
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC NameN-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(c1cncn1C)C(F)F
InChIInChI=1S/C9H15F2N3/c1-3-4-13-8(9(10)11)7-5-12-6-14(7)2/h5-6,8-9,13H,3-4H2,1-2H3
InChIKeyQOSUGOSHLUXDMQ-UHFFFAOYSA-N
XLogP1.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine (CID 80605539) is N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine is CCCNC(c1cncn1C)C(F)F.
What is the InChIKey of N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine?
The InChIKey is QOSUGOSHLUXDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3/c1-3-4-13-8(9(10)11)7-5-12-6-14(7)2/h5-6,8-9,13H,3-4H2,1-2H3.
What are the key properties of N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine?
N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine has a molecular weight of 203.24 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 80605539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).