1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane

C14H17F5N2 — CID 90760326

IUPAC1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)C(F)(F)c1cccc(CN2CCCNCC2)c1
InChIInChI=1S/C14H17F5N2/c15-13(16,14(17,18)19)12-4-1-3-11(9-12)10-21-7-2-5-20-6-8-21/h1,3-4,9,20H,2,5-8,10H2
InChIKeyDYAJYYXJWIVQLN-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.14
Rot. Bonds3

About 1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane

1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 90760326) has the molecular formula C14H17F5N2 and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane
PubChem CID90760326
Molecular FormulaC14H17F5N2
Molecular Weight308.29 g/mol
Exact Mass308.13
IUPAC Name1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane
SMILESFC(F)(F)C(F)(F)c1cccc(CN2CCCNCC2)c1
InChIInChI=1S/C14H17F5N2/c15-13(16,14(17,18)19)12-4-1-3-11(9-12)10-21-7-2-5-20-6-8-21/h1,3-4,9,20H,2,5-8,10H2
InChIKeyDYAJYYXJWIVQLN-UHFFFAOYSA-N
XLogP3.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile
CID 82135654
[3-(piperazin-1-ylmethyl)phenyl]methanol
CID 23023149
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methyl]-1,4-diazepane
CID 90744038
1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 63387970
3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64857823
1-(azetidin-3-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 66202708
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane (CID 90760326) is 1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane is FC(F)(F)C(F)(F)c1cccc(CN2CCCNCC2)c1.
What is the InChIKey of 1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is DYAJYYXJWIVQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5N2/c15-13(16,14(17,18)19)12-4-1-3-11(9-12)10-21-7-2-5-20-6-8-21/h1,3-4,9,20H,2,5-8,10H2.
What are the key properties of 1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane?
1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 308.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 90760326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).