2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile

C12H13F3N2 — CID 103367670

IUPAC2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(CC(C#N)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N2/c1-2-17(11-6-4-3-5-7-11)9-10(8-16)12(13,14)15/h3-7,10H,2,9H2,1H3
InChIKeyXOJCQNFGJRFENF-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.21
Rot. Bonds4

About 2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile

2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367670) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367670
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile
SMILESCCN(CC(C#N)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H13F3N2/c1-2-17(11-6-4-3-5-7-11)9-10(8-16)12(13,14)15/h3-7,10H,2,9H2,1H3
InChIKeyXOJCQNFGJRFENF-UHFFFAOYSA-N
XLogP3.21
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367853
2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367652
2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367269
N,N-diethylaniline
CID 7061
N-ethyl-N-(2,2,3,3-tetrafluoropropyl)aniline
CID 12696961
N,N-diethylaniline;hydrazine
CID 161037544
2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367790
1-(tert-butylamino)-3-(N-ethylanilino)propan-2-ol
CID 113317416
2-[2-(N-ethylanilino)ethylamino]propanenitrile
CID 70583680
2-[(2-cyano-3,3,3-trifluoropropyl)-ethylamino]acetic acid
CID 103371514
2-N-ethyl-3,3,3-trifluoro-2-N-phenylpropane-1,2-diamine
CID 43752644
2-amino-3-(N-ethylanilino)propan-1-ol
CID 64796105

Frequently Asked Questions

What is the IUPAC name of 2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile (CID 103367670) is 2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile is CCN(CC(C#N)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is XOJCQNFGJRFENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-2-17(11-6-4-3-5-7-11)9-10(8-16)12(13,14)15/h3-7,10H,2,9H2,1H3.
What are the key properties of 2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile?
2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 242.24 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).