4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile

C16H21F3N2 — CID 43687065

IUPAC4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile
SMILESCCCCCCC(C)Nc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C16H21F3N2/c1-3-4-5-6-7-12(2)21-15-9-8-13(11-20)10-14(15)16(17,18)19/h8-10,12,21H,3-7H2,1-2H3
InChIKeySFYDAIMAHRNWLV-UHFFFAOYSA-N
MW298.35 g/mol
LogP5.35
Rot. Bonds7

About 4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile

4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile (PubChem CID 43687065) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile
PubChem CID43687065
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile
SMILESCCCCCCC(C)Nc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C16H21F3N2/c1-3-4-5-6-7-12(2)21-15-9-8-13(11-20)10-14(15)16(17,18)19/h8-10,12,21H,3-7H2,1-2H3
InChIKeySFYDAIMAHRNWLV-UHFFFAOYSA-N
XLogP5.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.35
LogP ≤ 55.35
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

3-bromo-4-(octan-2-ylamino)benzonitrile
CID 43722804
N-octan-2-yl-2-(trifluoromethyl)aniline
CID 43129732
3-amino-4-(hexan-2-ylamino)benzonitrile
CID 62196415
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
N-[4-cyano-2-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 64591216
3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
2-(nonan-2-ylamino)benzonitrile
CID 43129839
4-pentan-2-yl-3-(trifluoromethyl)benzonitrile
CID 146382779
2-methyl-N-octan-2-yl-5-(trifluoromethyl)aniline
CID 66480732
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80543421
4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687076
N-[4-cyano-2-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79192157

Frequently Asked Questions

What is the IUPAC name of 4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile (CID 43687065) is 4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile is CCCCCCC(C)Nc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile?
The InChIKey is SFYDAIMAHRNWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-3-4-5-6-7-12(2)21-15-9-8-13(11-20)10-14(15)16(17,18)19/h8-10,12,21H,3-7H2,1-2H3.
What are the key properties of 4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile?
4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile has a molecular weight of 298.35 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octan-2-ylamino)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43687065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).