1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

C23H25F7N2O2 — CID 143245878

IUPAC1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCN(C)CC1COCC(c2ccc(F)cc2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H20FNO.C9H5F6NO/c1-16(2)8-11-7-13(10-17-9-11)12-3-5-14(15)6-4-12;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h3-6,11,13H,7-10H2,1-2H3;1-3H,4H2
InChIKeySBPSTUQUTOQHLD-UHFFFAOYSA-N
MW494.45 g/mol
LogP6.50
Rot. Bonds5

About 1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene

1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 143245878) has the molecular formula C23H25F7N2O2 and a molecular weight of 494.45 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID143245878
Molecular FormulaC23H25F7N2O2
Molecular Weight494.45 g/mol
Exact Mass494.18
IUPAC Name1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCN(C)CC1COCC(c2ccc(F)cc2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H20FNO.C9H5F6NO/c1-16(2)8-11-7-13(10-17-9-11)12-3-5-14(15)6-4-12;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h3-6,11,13H,7-10H2,1-2H3;1-3H,4H2
InChIKeySBPSTUQUTOQHLD-UHFFFAOYSA-N
XLogP6.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene (CID 143245878) is 1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is CN(C)CC1COCC(c2ccc(F)cc2)C1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is SBPSTUQUTOQHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO.C9H5F6NO/c1-16(2)8-11-7-13(10-17-9-11)12-3-5-14(15)6-4-12;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15/h3-6,11,13H,7-10H2,1-2H3;1-3H,4H2.
What are the key properties of 1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene?
1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 494.45 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)oxan-3-yl]-N,N-dimethylmethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 143245878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).