N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine

C15H19F2N3 — CID 62040022

IUPACN-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
SMILESCc1[nH]ncc1CCCNC(C)c1c(F)cccc1F
InChIInChI=1S/C15H19F2N3/c1-10-12(9-19-20-10)5-4-8-18-11(2)15-13(16)6-3-7-14(15)17/h3,6-7,9,11,18H,4-5,8H2,1-2H3,(H,19,20)
InChIKeyNTPXUXBJNYKEMT-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.28
Rot. Bonds6

About N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine

N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine (PubChem CID 62040022) has the molecular formula C15H19F2N3 and a molecular weight of 279.33 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
PubChem CID62040022
Molecular FormulaC15H19F2N3
Molecular Weight279.33 g/mol
Exact Mass279.15
IUPAC NameN-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
SMILESCc1[nH]ncc1CCCNC(C)c1c(F)cccc1F
InChIInChI=1S/C15H19F2N3/c1-10-12(9-19-20-10)5-4-8-18-11(2)15-13(16)6-3-7-14(15)17/h3,6-7,9,11,18H,4-5,8H2,1-2H3,(H,19,20)
InChIKeyNTPXUXBJNYKEMT-UHFFFAOYSA-N
XLogP3.28
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
The IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine (CID 62040022) is N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
The canonical SMILES for N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine is Cc1[nH]ncc1CCCNC(C)c1c(F)cccc1F.
What is the InChIKey of N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
The InChIKey is NTPXUXBJNYKEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3/c1-10-12(9-19-20-10)5-4-8-18-11(2)15-13(16)6-3-7-14(15)17/h3,6-7,9,11,18H,4-5,8H2,1-2H3,(H,19,20).
What are the key properties of N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine has a molecular weight of 279.33 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 62040022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).