2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile

C12H14F3N3 — CID 103367790

IUPAC2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(Cc1ccncc1)CC(C#N)C(F)(F)F
InChIInChI=1S/C12H14F3N3/c1-2-18(8-10-3-5-17-6-4-10)9-11(7-16)12(13,14)15/h3-6,11H,2,8-9H2,1H3
InChIKeyFVAHWILPRSMKGO-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.61
Rot. Bonds5

About 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367790) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367790
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(Cc1ccncc1)CC(C#N)C(F)(F)F
InChIInChI=1S/C12H14F3N3/c1-2-18(8-10-3-5-17-6-4-10)9-11(7-16)12(13,14)15/h3-6,11H,2,8-9H2,1H3
InChIKeyFVAHWILPRSMKGO-UHFFFAOYSA-N
XLogP2.61
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-3-[ethyl(pyridin-4-ylmethyl)amino]propan-2-ol
CID 112561407
1-N-ethyl-3,3-dimethyl-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine
CID 54948462
2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367652
1-(ethylamino)-3-[ethyl(pyridin-4-ylmethyl)amino]propan-2-ol
CID 54948256
N'-ethyl-2-propyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 65233301
1-N-ethyl-4-methyl-1-N-(pyridin-4-ylmethyl)pentane-1,2-diamine
CID 54948017
1-N,2-N-diethyl-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine
CID 62038864
2-N-ethyl-3,3,3-trifluoro-2-N-(pyridin-4-ylmethyl)propane-1,2-diamine
CID 54947943
N'-ethyl-2-methoxy-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 106114657
1-N-ethyl-1-N-(pyridin-4-ylmethyl)hexane-1,2-diamine
CID 54948170
1-[ethyl(pyridin-4-ylmethyl)amino]-2-methylpropan-2-ol
CID 61449194
1-N-ethyl-2-methyl-1-N-(pyridin-4-ylmethyl)propane-1,2-diamine
CID 61449476

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367790) is 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile is CCN(Cc1ccncc1)CC(C#N)C(F)(F)F.
What is the InChIKey of 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is FVAHWILPRSMKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-2-18(8-10-3-5-17-6-4-10)9-11(7-16)12(13,14)15/h3-6,11H,2,8-9H2,1H3.
What are the key properties of 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 257.26 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).