N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine

C14H16F3N3 — CID 171392311

IUPACN-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(F)c(-c2cnn(C(F)F)c2)c1
InChIInChI=1S/C14H16F3N3/c1-2-5-18-7-10-3-4-13(15)12(6-10)11-8-19-20(9-11)14(16)17/h3-4,6,8-9,14,18H,2,5,7H2,1H3
InChIKeyVURXPFVZHLNJQU-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.58
Rot. Bonds6

About N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine

N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine (PubChem CID 171392311) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine
PubChem CID171392311
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(F)c(-c2cnn(C(F)F)c2)c1
InChIInChI=1S/C14H16F3N3/c1-2-5-18-7-10-3-4-13(15)12(6-10)11-8-19-20(9-11)14(16)17/h3-4,6,8-9,14,18H,2,5,7H2,1H3
InChIKeyVURXPFVZHLNJQU-UHFFFAOYSA-N
XLogP3.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1-ethylpyrazol-4-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 81448151
N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine
CID 66099118
1-[4-chloro-3-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-N-methylmethanamine
CID 171392314
N-[[4-fluoro-3-(2,4,6-trimethylphenyl)phenyl]methyl]propan-1-amine
CID 63425094
N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 61270975
N-[[4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]propan-1-amine
CID 107457959
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81446655
N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine
CID 103341605
N-[(1-butan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 61270583
N-[[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]methyl]propan-1-amine
CID 105408556
N-[[4-fluoro-3-(3-methylthiophen-2-yl)phenyl]methyl]propan-1-amine
CID 79991631
N-[[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447730

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine (CID 171392311) is N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(F)c(-c2cnn(C(F)F)c2)c1.
What is the InChIKey of N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine?
The InChIKey is VURXPFVZHLNJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-2-5-18-7-10-3-4-13(15)12(6-10)11-8-19-20(9-11)14(16)17/h3-4,6,8-9,14,18H,2,5,7H2,1H3.
What are the key properties of N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine?
N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine has a molecular weight of 283.30 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 171392311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).