2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one

C16H18F3IO — CID 139920955

IUPAC2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one
SMILESCCC(CI)C(=O)c1ccc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C16H18F3IO/c1-2-10(9-20)15(21)13-7-8-14(16(17,18)19)12-6-4-3-5-11(12)13/h7-8,10H,2-6,9H2,1H3
InChIKeyMKHFOLYKEQOCEA-UHFFFAOYSA-N
MW410.22 g/mol
LogP5.23
Rot. Bonds4

About 2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one

2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one (PubChem CID 139920955) has the molecular formula C16H18F3IO and a molecular weight of 410.22 g/mol. Its IUPAC name is 2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one
PubChem CID139920955
Molecular FormulaC16H18F3IO
Molecular Weight410.22 g/mol
Exact Mass410.04
IUPAC Name2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one
SMILESCCC(CI)C(=O)c1ccc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C16H18F3IO/c1-2-10(9-20)15(21)13-7-8-14(16(17,18)19)12-6-4-3-5-11(12)13/h7-8,10H,2-6,9H2,1H3
InChIKeyMKHFOLYKEQOCEA-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.22
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-propylpentan-1-one
CID 146008841
[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323160
1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[(2-methylimidazol-1-yl)methyl]butan-1-one
CID 139921025
2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one
CID 146009023
1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171033840
1-[4-iodo-2-(trifluoromethyl)phenyl]propan-1-one
CID 118849922
1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 71048144
(4-tert-butylphenyl)methyl 5-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-8-carboxylate
CID 91591568
1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 171009956
bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 139698650
N-[2-(2-ethylbutanoylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 108542412
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one?
The IUPAC name of 2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one (CID 139920955) is 2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one.
What is the SMILES notation for 2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one?
The canonical SMILES for 2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one is CCC(CI)C(=O)c1ccc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one?
The InChIKey is MKHFOLYKEQOCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3IO/c1-2-10(9-20)15(21)13-7-8-14(16(17,18)19)12-6-4-3-5-11(12)13/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one?
2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one has a molecular weight of 410.22 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one is sourced from PubChem (CID 139920955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).