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

C14H15F3N2 — CID 115637530

IUPAC4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCCCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2/c15-14(16,17)13-8-12(6-5-11(13)9-18)19-7-1-2-10-3-4-10/h5-6,8,10,19H,1-4,7H2
InChIKeyKNXUNZTUKNWXCN-UHFFFAOYSA-N
MW268.28 g/mol
LogP4.18
Rot. Bonds5

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

4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 115637530) has the molecular formula C14H15F3N2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID115637530
Molecular FormulaC14H15F3N2
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCCCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2/c15-14(16,17)13-8-12(6-5-11(13)9-18)19-7-1-2-10-3-4-10/h5-6,8,10,19H,1-4,7H2
InChIKeyKNXUNZTUKNWXCN-UHFFFAOYSA-N
XLogP4.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 115625277
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-cyclopropylmethanesulfonamide
CID 65484374
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641514

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile (CID 115637530) is 4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCCCC2CC2)cc1C(F)(F)F.
What is the InChIKey of 4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is KNXUNZTUKNWXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2/c15-14(16,17)13-8-12(6-5-11(13)9-18)19-7-1-2-10-3-4-10/h5-6,8,10,19H,1-4,7H2.
What are the key properties of 4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile?
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 268.28 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115637530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).