3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid

C14H16F3N3O3 — CID 91430167

IUPAC3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid
SMILESCCC(CCN(C)C(=O)O)Oc1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C14H16F3N3O3/c1-3-10(6-7-20(2)13(21)22)23-12-9(8-18)4-5-11(19-12)14(15,16)17/h4-5,10H,3,6-7H2,1-2H3,(H,21,22)
InChIKeyIZAMZXCKLXTXCR-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.13
Rot. Bonds6

About 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid

3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid (PubChem CID 91430167) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid.

Molecular Properties

Compound Name3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid
PubChem CID91430167
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid
SMILESCCC(CCN(C)C(=O)O)Oc1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C14H16F3N3O3/c1-3-10(6-7-20(2)13(21)22)23-12-9(8-18)4-5-11(19-12)14(15,16)17/h4-5,10H,3,6-7H2,1-2H3,(H,21,22)
InChIKeyIZAMZXCKLXTXCR-UHFFFAOYSA-N
XLogP3.13
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid with MolForge

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Related Compounds

tert-butyl N-[(3R)-3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]-4,4,4-trifluorobutyl]-N-methylcarbamate
CID 87937960
2-(2-ethylhexoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79876034
2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-ethylamino]acetic acid
CID 79869540
propan-2-yl 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-methylamino]propanoate
CID 133367282
2-[methyl(pentan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966431
6-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)pyridine-3-carbonitrile
CID 82955844
2-(dipropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 58873372
2-[propan-2-yl(propyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79869680
2-[2-hydroxyethyl(propyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79034050
4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid
CID 80539504
2-[methyl(2-methylsulfonylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966327
2-(cyclopropylmethoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 58873515

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid?
The IUPAC name of 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid (CID 91430167) is 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid.
What is the SMILES notation for 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid?
The canonical SMILES for 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid is CCC(CCN(C)C(=O)O)Oc1nc(C(F)(F)F)ccc1C#N.
What is the InChIKey of 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid?
The InChIKey is IZAMZXCKLXTXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-3-10(6-7-20(2)13(21)22)23-12-9(8-18)4-5-11(19-12)14(15,16)17/h4-5,10H,3,6-7H2,1-2H3,(H,21,22).
What are the key properties of 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid?
3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid has a molecular weight of 331.29 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]oxy]pentyl-methylcarbamic acid is sourced from PubChem (CID 91430167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).