3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone

C33H46F3NO — CID 145023941

IUPAC3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone
SMILESC=C(/N=C(\CC)C(F)(F)F)c1ccc(C(C)=O)cc1.C=C(C)c1cccc(C)c1.CCCCCC(C)CC
InChIInChI=1S/C14H14F3NO.C10H12.C9H20/c1-4-13(14(15,16)17)18-9(2)11-5-7-12(8-6-11)10(3)19;1-8(2)10-6-4-5-9(3)7-10;1-4-6-7-8-9(3)5-2/h5-8H,2,4H2,1,3H3;4-7H,1H2,2-3H3;9H,4-8H2,1-3H3/b18-13+;;
InChIKeyBECYOJIFBIVXDA-YWABOPJLSA-N
MW529.73 g/mol
LogP10.91
Rot. Bonds10

About 3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone

3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone (PubChem CID 145023941) has the molecular formula C33H46F3NO and a molecular weight of 529.73 g/mol. Its IUPAC name is 3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone.

Molecular Properties

Compound Name3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone
PubChem CID145023941
Molecular FormulaC33H46F3NO
Molecular Weight529.73 g/mol
Exact Mass529.35
IUPAC Name3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone
SMILESC=C(/N=C(\CC)C(F)(F)F)c1ccc(C(C)=O)cc1.C=C(C)c1cccc(C)c1.CCCCCC(C)CC
InChIInChI=1S/C14H14F3NO.C10H12.C9H20/c1-4-13(14(15,16)17)18-9(2)11-5-7-12(8-6-11)10(3)19;1-8(2)10-6-4-5-9(3)7-10;1-4-6-7-8-9(3)5-2/h5-8H,2,4H2,1,3H3;4-7H,1H2,2-3H3;9H,4-8H2,1-3H3/b18-13+;;
InChIKeyBECYOJIFBIVXDA-YWABOPJLSA-N
XLogP10.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

C17H14F3NO
CID 11833678
1-(4-Ethylphenyl)-3-[3-(trifluoromethyl)phenyl]iminopropan-1-one
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CID 91699589
1-[4-[1-(Dioctylamino)-2-phenylethenyl]phenyl]-2,2,2-trifluoroethanone
CID 53900223
(3Z)-4,4,4-Trifluoro-1-phenyl-3-(phenylimino)butan-1-one
CID 71367821
1-Phenyl-3-phenylimino-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 91068721
2-(4,4-difluoropentyl)-6-(4-methylphenyl)-3H-pyridin-4-one
CID 130182843
4-[3-Cyclopropyl-6-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-2-yl]benzamide
CID 138566601
butane;1-[4-(1,1-difluoroethyl)phenyl]-7-methyldecan-3-one;1-[3-[1-[[(Z)-prop-1-enyl]amino]ethenyl]phenyl]pentan-1-one
CID 144067139
1-[2,6-Difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone
CID 144965382
methyl 2,2,2-trifluoro-N-[1-[4-[(4S)-5-[5-(3-fluorobutyl)cyclooctyl]-4-methylpentanoyl]phenyl]propa-1,2-dienyl]ethanimidate;molecular hydrogen
CID 145184421
methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate
CID 145184444

Frequently Asked Questions

What is the IUPAC name of 3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone?
The IUPAC name of 3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone (CID 145023941) is 3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone.
What is the SMILES notation for 3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone?
The canonical SMILES for 3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone is C=C(/N=C(\CC)C(F)(F)F)c1ccc(C(C)=O)cc1.C=C(C)c1cccc(C)c1.CCCCCC(C)CC.
What is the InChIKey of 3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone?
The InChIKey is BECYOJIFBIVXDA-YWABOPJLSA-N. The full InChI is InChI=1S/C14H14F3NO.C10H12.C9H20/c1-4-13(14(15,16)17)18-9(2)11-5-7-12(8-6-11)10(3)19;1-8(2)10-6-4-5-9(3)7-10;1-4-6-7-8-9(3)5-2/h5-8H,2,4H2,1,3H3;4-7H,1H2,2-3H3;9H,4-8H2,1-3H3/b18-13+;;.
What are the key properties of 3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone?
3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone has a molecular weight of 529.73 g/mol, XLogP of 10.91, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone is sourced from PubChem (CID 145023941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).