2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile

C16H21F3N2 — CID 106024593

IUPAC2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
SMILESCCCCC(CCC)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C16H21F3N2/c1-3-5-7-14(6-4-2)21-15-9-8-13(16(17,18)19)10-12(15)11-20/h8-10,14,21H,3-7H2,1-2H3
InChIKeyYCGHDYKTCAAGGF-UHFFFAOYSA-N
MW298.35 g/mol
LogP5.35
Rot. Bonds7

About 2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile

2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile (PubChem CID 106024593) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
PubChem CID106024593
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
SMILESCCCCC(CCC)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C16H21F3N2/c1-3-5-7-14(6-4-2)21-15-9-8-13(16(17,18)19)10-12(15)11-20/h8-10,14,21H,3-7H2,1-2H3
InChIKeyYCGHDYKTCAAGGF-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

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Related Compounds

5-fluoro-2-(octan-4-ylamino)benzonitrile
CID 106024591
2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
CID 115899305
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 103390794
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
5-fluoro-2-(heptan-3-ylamino)benzonitrile
CID 82015181
4-chloro-2-(octan-4-ylamino)benzonitrile
CID 106024537
2-amino-4-(octan-4-ylamino)benzonitrile
CID 106022405
2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile
CID 114894145
2-(hexan-3-ylamino)-5-methylbenzonitrile
CID 107927370
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975

Frequently Asked Questions

What is the IUPAC name of 2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile (CID 106024593) is 2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile is CCCCC(CCC)Nc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is YCGHDYKTCAAGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-3-5-7-14(6-4-2)21-15-9-8-13(16(17,18)19)10-12(15)11-20/h8-10,14,21H,3-7H2,1-2H3.
What are the key properties of 2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile?
2-(octan-4-ylamino)-5-(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 2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 106024593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).