N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine

C14H17F2N3 — CID 115526640

IUPACN-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2cccc(C(F)F)c2)cn1
InChIInChI=1S/C14H17F2N3/c1-19-10-12(9-18-19)5-6-17-8-11-3-2-4-13(7-11)14(15)16/h2-4,7,9-10,14,17H,5-6,8H2,1H3
InChIKeyPVNZJYVNKCKJOX-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.69
Rot. Bonds6

About N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine

N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 115526640) has the molecular formula C14H17F2N3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID115526640
Molecular FormulaC14H17F2N3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2cccc(C(F)F)c2)cn1
InChIInChI=1S/C14H17F2N3/c1-19-10-12(9-18-19)5-6-17-8-11-3-2-4-13(7-11)14(15)16/h2-4,7,9-10,14,17H,5-6,8H2,1H3
InChIKeyPVNZJYVNKCKJOX-UHFFFAOYSA-N
XLogP2.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.69
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-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836
N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730093
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-ylaniline
CID 103000802
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
N-[[3-(difluoromethyl)phenyl]methyl]-2-thiomorpholin-4-ylethanamine
CID 106324814
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
N-[[3-(difluoromethyl)phenyl]methyl]-2-thiophen-3-ylethanamine
CID 115526406
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride
CID 126964493
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80685838
(1R)-1-(3-methoxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103001791
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 79032760
4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol
CID 61238205

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine (CID 115526640) is N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(CCNCc2cccc(C(F)F)c2)cn1.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is PVNZJYVNKCKJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3/c1-19-10-12(9-18-19)5-6-17-8-11-3-2-4-13(7-11)14(15)16/h2-4,7,9-10,14,17H,5-6,8H2,1H3.
What are the key properties of N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 265.31 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 115526640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).