4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine

C21H23F3N2O — CID 89464003

IUPAC4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine
SMILESCCc1nc(Oc2cccc(C=C3CCC(N)CC3)c2)ccc1C(F)(F)F
InChIInChI=1S/C21H23F3N2O/c1-2-19-18(21(22,23)24)10-11-20(26-19)27-17-5-3-4-15(13-17)12-14-6-8-16(25)9-7-14/h3-5,10-13,16H,2,6-9,25H2,1H3/b14-12-
InChIKeyNBYPVTRYUAKQDC-OWBHPGMISA-N
MW376.42 g/mol
LogP5.74
Rot. Bonds4

About 4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine

4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine (PubChem CID 89464003) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine
PubChem CID89464003
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine
SMILESCCc1nc(Oc2cccc(C=C3CCC(N)CC3)c2)ccc1C(F)(F)F
InChIInChI=1S/C21H23F3N2O/c1-2-19-18(21(22,23)24)10-11-20(26-19)27-17-5-3-4-15(13-17)12-14-6-8-16(25)9-7-14/h3-5,10-13,16H,2,6-9,25H2,1H3/b14-12-
InChIKeyNBYPVTRYUAKQDC-OWBHPGMISA-N
XLogP5.74
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine?
The IUPAC name of 4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine (CID 89464003) is 4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine.
What is the SMILES notation for 4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine?
The canonical SMILES for 4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine is CCc1nc(Oc2cccc(C=C3CCC(N)CC3)c2)ccc1C(F)(F)F.
What is the InChIKey of 4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine?
The InChIKey is NBYPVTRYUAKQDC-OWBHPGMISA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-2-19-18(21(22,23)24)10-11-20(26-19)27-17-5-3-4-15(13-17)12-14-6-8-16(25)9-7-14/h3-5,10-13,16H,2,6-9,25H2,1H3/b14-12-.
What are the key properties of 4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine?
4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine has a molecular weight of 376.42 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[6-ethyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexan-1-amine is sourced from PubChem (CID 89464003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).