4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile

C14H17F3N2O2 — CID 106254337

IUPAC4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCOCCC(C)(O)CNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O2/c1-13(20,5-6-21-2)9-19-11-4-3-10(8-18)12(7-11)14(15,16)17/h3-4,7,19-20H,5-6,9H2,1-2H3
InChIKeyJQWBBQRPRYXXRI-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.78
Rot. Bonds6

About 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 106254337) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID106254337
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCOCCC(C)(O)CNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O2/c1-13(20,5-6-21-2)9-19-11-4-3-10(8-18)12(7-11)14(15,16)17/h3-4,7,19-20H,5-6,9H2,1-2H3
InChIKeyJQWBBQRPRYXXRI-UHFFFAOYSA-N
XLogP2.78
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile
CID 106254470
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile
CID 106253939
3-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyridazine-4-carbonitrile
CID 106254321
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
4-[[2-hydroxy-3-(4-isothiocyanatophenyl)sulfanyl-2-methylpropyl]amino]-2-(trifluoromethyl)benzonitrile
CID 146181309
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
4-[2-(2-methoxyphenoxy)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 56583906
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile (CID 106254337) is 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile is COCCC(C)(O)CNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JQWBBQRPRYXXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-13(20,5-6-21-2)9-19-11-4-3-10(8-18)12(7-11)14(15,16)17/h3-4,7,19-20H,5-6,9H2,1-2H3.
What are the key properties of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 302.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 106254337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).