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

C11H12F3N3 — CID 43138489

IUPAC4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCCCN)cc1C(F)(F)F
InChIInChI=1S/C11H12F3N3/c12-11(13,14)10-6-9(17-5-1-4-15)3-2-8(10)7-16/h2-3,6,17H,1,4-5,15H2
InChIKeyKUVMSMNVWHJPJK-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.34
Rot. Bonds4

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

4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 43138489) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID43138489
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC Name4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCCCN)cc1C(F)(F)F
InChIInChI=1S/C11H12F3N3/c12-11(13,14)10-6-9(17-5-1-4-15)3-2-8(10)7-16/h2-3,6,17H,1,4-5,15H2
InChIKeyKUVMSMNVWHJPJK-UHFFFAOYSA-N
XLogP2.34
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.34
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-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65484346
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641514
4-(4-aminobutylamino)-2-bromobenzonitrile
CID 107278491

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile (CID 43138489) is 4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCCCN)cc1C(F)(F)F.
What is the InChIKey of 4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is KUVMSMNVWHJPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3/c12-11(13,14)10-6-9(17-5-1-4-15)3-2-8(10)7-16/h2-3,6,17H,1,4-5,15H2.
What are the key properties of 4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile?
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 243.23 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43138489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).