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

C14H15F3N2O — CID 125138104

IUPAC3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile
SMILESC[C@H]1C[C@@H](Nc2cc(C#N)ccc2C(F)(F)F)CCO1
InChIInChI=1S/C14H15F3N2O/c1-9-6-11(4-5-20-9)19-13-7-10(8-18)2-3-12(13)14(15,16)17/h2-3,7,9,11,19H,4-6H2,1H3/t9-,11-/m0/s1
InChIKeyRQXLDPQGDLAXLE-ONGXEEELSA-N
MW284.28 g/mol
LogP3.56
Rot. Bonds2

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

3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile (PubChem CID 125138104) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile
PubChem CID125138104
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile
SMILESC[C@H]1C[C@@H](Nc2cc(C#N)ccc2C(F)(F)F)CCO1
InChIInChI=1S/C14H15F3N2O/c1-9-6-11(4-5-20-9)19-13-7-10(8-18)2-3-12(13)14(15,16)17/h2-3,7,9,11,19H,4-6H2,1H3/t9-,11-/m0/s1
InChIKeyRQXLDPQGDLAXLE-ONGXEEELSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile (CID 125138104) is 3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile is C[C@H]1C[C@@H](Nc2cc(C#N)ccc2C(F)(F)F)CCO1.
What is the InChIKey of 3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile?
The InChIKey is RQXLDPQGDLAXLE-ONGXEEELSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-9-6-11(4-5-20-9)19-13-7-10(8-18)2-3-12(13)14(15,16)17/h2-3,7,9,11,19H,4-6H2,1H3/t9-,11-/m0/s1.
What are the key properties of 3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile?
3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-2-methyloxan-4-yl]amino]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 125138104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).