1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane

C14H17F5N2O — CID 90744038

IUPAC1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)C(F)(F)Oc1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C14H17F5N2O/c15-13(16,17)14(18,19)22-12-4-2-11(3-5-12)10-21-8-1-6-20-7-9-21/h2-5,20H,1,6-10H2
InChIKeyNQXSQOBOOMJBCF-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.02
Rot. Bonds4

About 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane

1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane (PubChem CID 90744038) has the molecular formula C14H17F5N2O and a molecular weight of 324.29 g/mol. Its IUPAC name is 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane
PubChem CID90744038
Molecular FormulaC14H17F5N2O
Molecular Weight324.29 g/mol
Exact Mass324.13
IUPAC Name1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)C(F)(F)Oc1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C14H17F5N2O/c15-13(16,17)14(18,19)22-12-4-2-11(3-5-12)10-21-8-1-6-20-7-9-21/h2-5,20H,1,6-10H2
InChIKeyNQXSQOBOOMJBCF-UHFFFAOYSA-N
XLogP3.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906729
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
CID 158835050
1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-4-propan-2-ylpiperidine
CID 89411330
1-[[4-[3-[4-(trifluoromethoxy)phenyl]propoxy]phenyl]methyl]piperazine
CID 141351579
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane (CID 90744038) is 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane is FC(F)(F)C(F)(F)Oc1ccc(CN2CCCNCC2)cc1.
What is the InChIKey of 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane?
The InChIKey is NQXSQOBOOMJBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5N2O/c15-13(16,17)14(18,19)22-12-4-2-11(3-5-12)10-21-8-1-6-20-7-9-21/h2-5,20H,1,6-10H2.
What are the key properties of 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane?
1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane has a molecular weight of 324.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 90744038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).