(2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine

C16H17F4N3O — CID 97160056

IUPAC(2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCn1cc([C@H]2CN(Cc3cc(C(F)(F)F)ccc3F)CCO2)cn1
InChIInChI=1S/C16H17F4N3O/c1-22-8-12(7-21-22)15-10-23(4-5-24-15)9-11-6-13(16(18,19)20)2-3-14(11)17/h2-3,6-8,15H,4-5,9-10H2,1H3/t15-/m1/s1
InChIKeyYBDPQFUEOTXQIM-OAHLLOKOSA-N
MW343.32 g/mol
LogP3.15
Rot. Bonds3

About (2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine

(2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine (PubChem CID 97160056) has the molecular formula C16H17F4N3O and a molecular weight of 343.32 g/mol. Its IUPAC name is (2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine
PubChem CID97160056
Molecular FormulaC16H17F4N3O
Molecular Weight343.32 g/mol
Exact Mass343.13
IUPAC Name(2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCn1cc([C@H]2CN(Cc3cc(C(F)(F)F)ccc3F)CCO2)cn1
InChIInChI=1S/C16H17F4N3O/c1-22-8-12(7-21-22)15-10-23(4-5-24-15)9-11-6-13(16(18,19)20)2-3-14(11)17/h2-3,6-8,15H,4-5,9-10H2,1H3/t15-/m1/s1
InChIKeyYBDPQFUEOTXQIM-OAHLLOKOSA-N
XLogP3.15
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine?
The IUPAC name of (2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine (CID 97160056) is (2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine.
What is the SMILES notation for (2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine?
The canonical SMILES for (2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine is Cn1cc([C@H]2CN(Cc3cc(C(F)(F)F)ccc3F)CCO2)cn1.
What is the InChIKey of (2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine?
The InChIKey is YBDPQFUEOTXQIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17F4N3O/c1-22-8-12(7-21-22)15-10-23(4-5-24-15)9-11-6-13(16(18,19)20)2-3-14(11)17/h2-3,6-8,15H,4-5,9-10H2,1H3/t15-/m1/s1.
What are the key properties of (2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine?
(2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine has a molecular weight of 343.32 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine is sourced from PubChem (CID 97160056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).