4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile

C14H17F3N2O — CID 133381984

IUPAC4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)OCCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O/c1-10(2)20-7-3-6-19-12-5-4-11(9-18)13(8-12)14(15,16)17/h4-5,8,10,19H,3,6-7H2,1-2H3
InChIKeyZHZFTRINPGXGDY-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.80
Rot. Bonds6

About 4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile

4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 133381984) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID133381984
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)OCCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O/c1-10(2)20-7-3-6-19-12-5-4-11(9-18)13(8-12)14(15,16)17/h4-5,8,10,19H,3,6-7H2,1-2H3
InChIKeyZHZFTRINPGXGDY-UHFFFAOYSA-N
XLogP3.80
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.80
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

4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641516
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
CID 104761629
4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 56583906
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile (CID 133381984) is 4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile is CC(C)OCCCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZHZFTRINPGXGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-10(2)20-7-3-6-19-12-5-4-11(9-18)13(8-12)14(15,16)17/h4-5,8,10,19H,3,6-7H2,1-2H3.
What are the key properties of 4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile?
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 286.30 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133381984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).