acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol

C30H40F3NO2 — CID 145309212

IUPACacetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol
SMILESC#C.FC1(F)CCCCC1.FCC1CN(CCOc2ccccc2)C1.Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C12H16FNO.C10H12O.C6H10F2.C2H2/c13-8-11-9-14(10-11)6-7-15-12-4-2-1-3-5-12;11-10-6-5-8-3-1-2-4-9(8)7-10;7-6(8)4-2-1-3-5-6;1-2/h1-5,11H,6-10H2;5-7,11H,1-4H2;1-5H2;1-2H
InChIKeyMVFVQOTYLHHKKV-UHFFFAOYSA-N
MW503.65 g/mol
LogP7.07
Rot. Bonds5

About acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol

acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 145309212) has the molecular formula C30H40F3NO2 and a molecular weight of 503.65 g/mol. Its IUPAC name is acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Nameacetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID145309212
Molecular FormulaC30H40F3NO2
Molecular Weight503.65 g/mol
Exact Mass503.30
IUPAC Nameacetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol
SMILESC#C.FC1(F)CCCCC1.FCC1CN(CCOc2ccccc2)C1.Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C12H16FNO.C10H12O.C6H10F2.C2H2/c13-8-11-9-14(10-11)6-7-15-12-4-2-1-3-5-12;11-10-6-5-8-3-1-2-4-9(8)7-10;7-6(8)4-2-1-3-5-6;1-2/h1-5,11H,6-10H2;5-7,11H,1-4H2;1-5H2;1-2H
InChIKeyMVFVQOTYLHHKKV-UHFFFAOYSA-N
XLogP7.07
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;1-[2-(3-fluorophenoxy)ethyl]-3-propylazetidine;5,6,7,8-tetrahydronaphthalen-2-ol
CID 145309195
benzene;1-methyl-3-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol
CID 145309213
4-[cyclohexylidene-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]phenol
CID 121427054
2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one
CID 134502034
2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol
CID 134501688
acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol
CID 142915185
3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;3-(5-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol
CID 145102646
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 71609797
2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 145380067
4-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2H-chromen-6-ol
CID 121409941
1-[[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3-methylindol-5-ol
CID 121415579
2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 17421094

Frequently Asked Questions

What is the IUPAC name of acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol (CID 145309212) is acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol is C#C.FC1(F)CCCCC1.FCC1CN(CCOc2ccccc2)C1.Oc1ccc2c(c1)CCCC2.
What is the InChIKey of acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is MVFVQOTYLHHKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO.C10H12O.C6H10F2.C2H2/c13-8-11-9-14(10-11)6-7-15-12-4-2-1-3-5-12;11-10-6-5-8-3-1-2-4-9(8)7-10;7-6(8)4-2-1-3-5-6;1-2/h1-5,11H,6-10H2;5-7,11H,1-4H2;1-5H2;1-2H.
What are the key properties of acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol?
acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 503.65 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1,1-difluorocyclohexane;3-(fluoromethyl)-1-(2-phenoxyethyl)azetidine;5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 145309212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).