2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile

C14H18F3N3O — CID 103390794

IUPAC2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCOCC(CCCN)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H18F3N3O/c1-21-9-12(3-2-6-18)20-13-5-4-11(14(15,16)17)7-10(13)8-19/h4-5,7,12,20H,2-3,6,9,18H2,1H3
InChIKeyILXRBUGGLMQQOB-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.74
Rot. Bonds7

About 2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile

2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 103390794) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID103390794
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCOCC(CCCN)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H18F3N3O/c1-21-9-12(3-2-6-18)20-13-5-4-11(14(15,16)17)7-10(13)8-19/h4-5,7,12,20H,2-3,6,9,18H2,1H3
InChIKeyILXRBUGGLMQQOB-UHFFFAOYSA-N
XLogP2.74
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate
CID 61497788
2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
CID 115899305
2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide
CID 115911190
4-N-(4-fluoro-2-methylphenyl)-5-methoxypentane-1,4-diamine
CID 103387298
methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate
CID 115911092
3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 115911070
5-methoxy-4-N-(2-methoxy-4-methylphenyl)pentane-1,4-diamine
CID 103389291
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 112556172
4-N-(4-bromo-2-chlorophenyl)-5-methoxypentane-1,4-diamine
CID 103387782
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile
CID 106254470

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile (CID 103390794) is 2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile is COCC(CCCN)Nc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is ILXRBUGGLMQQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-21-9-12(3-2-6-18)20-13-5-4-11(14(15,16)17)7-10(13)8-19/h4-5,7,12,20H,2-3,6,9,18H2,1H3.
What are the key properties of 2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 301.31 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103390794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).