2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene

C16H14ClF — CID 178101533

IUPAC2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene
SMILESC#Cc1c(F)ccc2cc(C)c(Cl)c(C(C)C)c12
InChIInChI=1S/C16H14ClF/c1-5-12-13(18)7-6-11-8-10(4)16(17)14(9(2)3)15(11)12/h1,6-9H,2-4H3
InChIKeyRMQBTHNDVZNELH-UHFFFAOYSA-N
MW260.74 g/mol
LogP5.05
Rot. Bonds1

About 2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene

2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene (PubChem CID 178101533) has the molecular formula C16H14ClF and a molecular weight of 260.74 g/mol. Its IUPAC name is 2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene.

Molecular Properties

Compound Name2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene
PubChem CID178101533
Molecular FormulaC16H14ClF
Molecular Weight260.74 g/mol
Exact Mass260.08
IUPAC Name2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene
SMILESC#Cc1c(F)ccc2cc(C)c(Cl)c(C(C)C)c12
InChIInChI=1S/C16H14ClF/c1-5-12-13(18)7-6-11-8-10(4)16(17)14(9(2)3)15(11)12/h1,6-9H,2-4H3
InChIKeyRMQBTHNDVZNELH-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.74
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine
CID 176919371
8-ethyl-1-ethynyl-2-fluoro-6-methylnaphthalene
CID 170619043
ethane;1-ethynyl-2,5-difluoro-8-methylnaphthalene
CID 176661121
8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine
CID 178161094
1,2,5-trichloro-3-fluoro-4-methyl-6-propan-2-ylbenzene
CID 167303286
methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate
CID 178101861
2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene
CID 155380165
4-chloro-1-ethynyl-2-methylbenzene
CID 53426515
5-chloro-6-fluoro-4-methylnaphthalene-2-thiol;ethane
CID 178161531
5-ethynyl-6-fluoronaphthalen-2-ol;dihydrochloride
CID 175839598
1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene
CID 170270449
4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine
CID 121227401

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene?
The IUPAC name of 2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene (CID 178101533) is 2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene.
What is the SMILES notation for 2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene?
The canonical SMILES for 2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene is C#Cc1c(F)ccc2cc(C)c(Cl)c(C(C)C)c12.
What is the InChIKey of 2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene?
The InChIKey is RMQBTHNDVZNELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF/c1-5-12-13(18)7-6-11-8-10(4)16(17)14(9(2)3)15(11)12/h1,6-9H,2-4H3.
What are the key properties of 2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene?
2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene has a molecular weight of 260.74 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene is sourced from PubChem (CID 178101533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).