4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile

C14H18F3N3 — CID 107444968

IUPAC4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)NCCNc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C14H18F3N3/c1-13(2,3)20-7-6-19-12-5-4-10(9-18)8-11(12)14(15,16)17/h4-5,8,19-20H,6-7H2,1-3H3
InChIKeyHTVCWHXOUTVBQX-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.38
Rot. Bonds4

About 4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile

4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile (PubChem CID 107444968) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
PubChem CID107444968
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)NCCNc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C14H18F3N3/c1-13(2,3)20-7-6-19-12-5-4-10(9-18)8-11(12)14(15,16)17/h4-5,8,19-20H,6-7H2,1-3H3
InChIKeyHTVCWHXOUTVBQX-UHFFFAOYSA-N
XLogP3.38
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687054
4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 104769757
4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile
CID 133384916
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029
4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 66399170
N-[4-cyano-2-(trifluoromethyl)phenyl]formamide
CID 64992328
N-[4-cyano-2-(trifluoromethyl)phenyl]propanamide
CID 60705592
4-(1H-pyrrol-2-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 55060403
4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 66407199
4-[(3-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687061

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile (CID 107444968) is 4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile is CC(C)(C)NCCNc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is HTVCWHXOUTVBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3/c1-13(2,3)20-7-6-19-12-5-4-10(9-18)8-11(12)14(15,16)17/h4-5,8,19-20H,6-7H2,1-3H3.
What are the key properties of 4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile?
4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 285.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 107444968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).