5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene

C20H27F — CID 58718952

IUPAC5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene
SMILESCC#Cc1ccc2c(c1F)CCC(CCCCCCC)C2
InChIInChI=1S/C20H27F/c1-3-5-6-7-8-10-16-11-14-19-18(15-16)13-12-17(9-4-2)20(19)21/h12-13,16H,3,5-8,10-11,14-15H2,1-2H3
InChIKeyTTZVYCUKKFTNCH-UHFFFAOYSA-N
MW286.43 g/mol
LogP5.66
Rot. Bonds6

About 5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene

5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 58718952) has the molecular formula C20H27F and a molecular weight of 286.43 g/mol. Its IUPAC name is 5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene
PubChem CID58718952
Molecular FormulaC20H27F
Molecular Weight286.43 g/mol
Exact Mass286.21
IUPAC Name5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene
SMILESCC#Cc1ccc2c(c1F)CCC(CCCCCCC)C2
InChIInChI=1S/C20H27F/c1-3-5-6-7-8-10-16-11-14-19-18(15-16)13-12-17(9-4-2)20(19)21/h12-13,16H,3,5-8,10-11,14-15H2,1-2H3
InChIKeyTTZVYCUKKFTNCH-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.43
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849708
6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848684
5-fluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139865954
5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139849152
2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
CID 22045653
6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840135
6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840169
2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852102
5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865631
5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 58839594
6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139853249
2-ethyl-5-fluoro-6-methyl-1,2,3,4-tetrahydronaphthalene
CID 58719081

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene (CID 58718952) is 5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene is CC#Cc1ccc2c(c1F)CCC(CCCCCCC)C2.
What is the InChIKey of 5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is TTZVYCUKKFTNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F/c1-3-5-6-7-8-10-16-11-14-19-18(15-16)13-12-17(9-4-2)20(19)21/h12-13,16H,3,5-8,10-11,14-15H2,1-2H3.
What are the key properties of 5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene?
5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 286.43 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58718952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).