2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile

C14H15F3N2O — CID 155452468

IUPAC2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile
SMILESC[C@H]1COCC[C@H]1Nc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C14H15F3N2O/c1-9-8-20-5-4-12(9)19-13-6-11(14(15,16)17)3-2-10(13)7-18/h2-3,6,9,12,19H,4-5,8H2,1H3/t9-,12+/m0/s1
InChIKeyJXVSYPICEJJRTM-JOYOIKCWSA-N
MW284.28 g/mol
LogP3.41
Rot. Bonds2

About 2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile

2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile (PubChem CID 155452468) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile
PubChem CID155452468
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile
SMILESC[C@H]1COCC[C@H]1Nc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C14H15F3N2O/c1-9-8-20-5-4-12(9)19-13-6-11(14(15,16)17)3-2-10(13)7-18/h2-3,6,9,12,19H,4-5,8H2,1H3/t9-,12+/m0/s1
InChIKeyJXVSYPICEJJRTM-JOYOIKCWSA-N
XLogP3.41
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile (CID 155452468) is 2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile is C[C@H]1COCC[C@H]1Nc1cc(C(F)(F)F)ccc1C#N.
What is the InChIKey of 2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile?
The InChIKey is JXVSYPICEJJRTM-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-9-8-20-5-4-12(9)19-13-6-11(14(15,16)17)3-2-10(13)7-18/h2-3,6,9,12,19H,4-5,8H2,1H3/t9-,12+/m0/s1.
What are the key properties of 2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile?
2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-3-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155452468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).