N-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine

C11H19F2N3 — CID 80604939

IUPACN-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(c1c(C)nn(C)c1C)C(F)F
InChIInChI=1S/C11H19F2N3/c1-5-6-14-10(11(12)13)9-7(2)15-16(4)8(9)3/h10-11,14H,5-6H2,1-4H3
InChIKeyBHNLHYLQTJLCPK-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.34
Rot. Bonds5

About N-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine

N-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine (PubChem CID 80604939) has the molecular formula C11H19F2N3 and a molecular weight of 231.29 g/mol. Its IUPAC name is N-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine
PubChem CID80604939
Molecular FormulaC11H19F2N3
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC NameN-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(c1c(C)nn(C)c1C)C(F)F
InChIInChI=1S/C11H19F2N3/c1-5-6-14-10(11(12)13)9-7(2)15-16(4)8(9)3/h10-11,14H,5-6H2,1-4H3
InChIKeyBHNLHYLQTJLCPK-UHFFFAOYSA-N
XLogP2.34
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-propyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-amine
CID 105125446
N-[cyclopropyl-(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
CID 105157191
N-[(3,5-dimethylphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
CID 105096984
N-[(4-ethylphenyl)-(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
CID 105121579
N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 105158598
N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine
CID 106465403
N-[2-(3-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 105095880
N-[oxolan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
CID 105147577
N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine
CID 80605539
N-[2-thiophen-3-yl-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 105137535
N-[2-(2-bromophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 105087534
3-(2-methylpyrazol-3-yl)-N-propyl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
CID 103031013

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine (CID 80604939) is N-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine is CCCNC(c1c(C)nn(C)c1C)C(F)F.
What is the InChIKey of N-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine?
The InChIKey is BHNLHYLQTJLCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3/c1-5-6-14-10(11(12)13)9-7(2)15-16(4)8(9)3/h10-11,14H,5-6H2,1-4H3.
What are the key properties of N-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine?
N-[2,2-difluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine has a molecular weight of 231.29 g/mol, XLogP of 2.34, 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-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 80604939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).