1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone

C22H27FN2O — CID 69166555

IUPAC1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone
SMILESCNC1CCC(NCc2cc(-c3ccc(C(C)=O)cc3)ccc2F)CC1
InChIInChI=1S/C22H27FN2O/c1-15(26)16-3-5-17(6-4-16)18-7-12-22(23)19(13-18)14-25-21-10-8-20(24-2)9-11-21/h3-7,12-13,20-21,24-25H,8-11,14H2,1-2H3
InChIKeyRIWONTDPWHUKPD-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.32
Rot. Bonds6

About 1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone

1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone (PubChem CID 69166555) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone
PubChem CID69166555
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone
SMILESCNC1CCC(NCc2cc(-c3ccc(C(C)=O)cc3)ccc2F)CC1
InChIInChI=1S/C22H27FN2O/c1-15(26)16-3-5-17(6-4-16)18-7-12-22(23)19(13-18)14-25-21-10-8-20(24-2)9-11-21/h3-7,12-13,20-21,24-25H,8-11,14H2,1-2H3
InChIKeyRIWONTDPWHUKPD-UHFFFAOYSA-N
XLogP4.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone (CID 69166555) is 1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone is CNC1CCC(NCc2cc(-c3ccc(C(C)=O)cc3)ccc2F)CC1.
What is the InChIKey of 1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone?
The InChIKey is RIWONTDPWHUKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-15(26)16-3-5-17(6-4-16)18-7-12-22(23)19(13-18)14-25-21-10-8-20(24-2)9-11-21/h3-7,12-13,20-21,24-25H,8-11,14H2,1-2H3.
What are the key properties of 1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone?
1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone has a molecular weight of 354.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 69166555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).