1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane

C20H22F4N2O — CID 136576062

IUPAC1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane
SMILESFc1ccccc1Oc1ccc(CN2CCCN(CC(F)F)CC2)cc1F
InChIInChI=1S/C20H22F4N2O/c21-16-4-1-2-5-18(16)27-19-7-6-15(12-17(19)22)13-25-8-3-9-26(11-10-25)14-20(23)24/h1-2,4-7,12,20H,3,8-11,13-14H2
InChIKeyKVMJKDMLLJZZMU-UHFFFAOYSA-N
MW382.40 g/mol
LogP4.53
Rot. Bonds6

About 1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane

1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane (PubChem CID 136576062) has the molecular formula C20H22F4N2O and a molecular weight of 382.40 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane
PubChem CID136576062
Molecular FormulaC20H22F4N2O
Molecular Weight382.40 g/mol
Exact Mass382.17
IUPAC Name1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane
SMILESFc1ccccc1Oc1ccc(CN2CCCN(CC(F)F)CC2)cc1F
InChIInChI=1S/C20H22F4N2O/c21-16-4-1-2-5-18(16)27-19-7-6-15(12-17(19)22)13-25-8-3-9-26(11-10-25)14-20(23)24/h1-2,4-7,12,20H,3,8-11,13-14H2
InChIKeyKVMJKDMLLJZZMU-UHFFFAOYSA-N
XLogP4.53
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane (CID 136576062) is 1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane is Fc1ccccc1Oc1ccc(CN2CCCN(CC(F)F)CC2)cc1F.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane?
The InChIKey is KVMJKDMLLJZZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O/c21-16-4-1-2-5-18(16)27-19-7-6-15(12-17(19)22)13-25-8-3-9-26(11-10-25)14-20(23)24/h1-2,4-7,12,20H,3,8-11,13-14H2.
What are the key properties of 1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane?
1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane has a molecular weight of 382.40 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 136576062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).