4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile

C12H13F3N2O — CID 43153340

IUPAC4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
SMILESCOCCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-18-6-2-5-17-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7,17H,2,5-6H2,1H3
InChIKeyKKLIMYVKIYEBEG-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.03
Rot. Bonds5

About 4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile

4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 43153340) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID43153340
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
SMILESCOCCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-18-6-2-5-17-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7,17H,2,5-6H2,1H3
InChIKeyKKLIMYVKIYEBEG-UHFFFAOYSA-N
XLogP3.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.03
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-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106254337
4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 56583906
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-(4-methoxybutylamino)-2-methylbenzonitrile
CID 81273563
2-bromo-4-(4-methoxybutylamino)benzonitrile
CID 107276201
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile (CID 43153340) is 4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile is COCCCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is KKLIMYVKIYEBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-18-6-2-5-17-10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7,17H,2,5-6H2,1H3.
What are the key properties of 4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile?
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 258.24 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43153340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).