1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane

C19H26F6N2O2 — CID 87070835

IUPAC1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane
SMILESCCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1N1CCCNCC1
InChIInChI=1S/C19H26F6N2O2/c1-3-5-14-12-15(6-7-16(14)27-10-4-8-26-9-11-27)17(18(20,21)22,19(23,24)25)29-13-28-2/h6-7,12,26H,3-5,8-11,13H2,1-2H3
InChIKeyMOUKZDMAGFAWEB-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.38
Rot. Bonds7

About 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane

1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane (PubChem CID 87070835) has the molecular formula C19H26F6N2O2 and a molecular weight of 428.42 g/mol. Its IUPAC name is 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane
PubChem CID87070835
Molecular FormulaC19H26F6N2O2
Molecular Weight428.42 g/mol
Exact Mass428.19
IUPAC Name1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane
SMILESCCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1N1CCCNCC1
InChIInChI=1S/C19H26F6N2O2/c1-3-5-14-12-15(6-7-16(14)27-10-4-8-26-9-11-27)17(18(20,21)22,19(23,24)25)29-13-28-2/h6-7,12,26H,3-5,8-11,13H2,1-2H3
InChIKeyMOUKZDMAGFAWEB-UHFFFAOYSA-N
XLogP4.38
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2,6-dipropylphenol
CID 59234895
1,1,1,3,3,3-hexafluoro-2-(5-piperazin-1-yl-4-propyl-2-pyridinyl)propan-2-ol
CID 150127327
1-[2-methoxy-4-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 121225637
1-[4-(1,1-difluoroethyl)-2-methoxyphenyl]piperazine
CID 115047761
2-[4-(1,4-diazepan-1-yl)-3-prop-1-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87066848
1-(4-butoxy-2-methylphenyl)-1,4-diazepane
CID 83134110
1-[4-(methoxymethoxy)phenyl]-1,4-diazepane
CID 65364808
1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane
CID 83135207
1-[2,4-bis(trifluoromethyl)phenyl]piperazine
CID 86600709
1-[2-methyl-3-propyl-6-(trifluoromethyl)-4-pyridinyl]piperazine
CID 177040771
1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane
CID 65202311
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine
CID 84749782

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane?
The IUPAC name of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane (CID 87070835) is 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane.
What is the SMILES notation for 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane?
The canonical SMILES for 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane is CCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1N1CCCNCC1.
What is the InChIKey of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane?
The InChIKey is MOUKZDMAGFAWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F6N2O2/c1-3-5-14-12-15(6-7-16(14)27-10-4-8-26-9-11-27)17(18(20,21)22,19(23,24)25)29-13-28-2/h6-7,12,26H,3-5,8-11,13H2,1-2H3.
What are the key properties of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane?
1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane has a molecular weight of 428.42 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane is sourced from PubChem (CID 87070835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).