8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine

C28H29ClFN3 — CID 178161094

IUPAC8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)cc(C)c12.C=C(Cl)c1c(C)ccc2cc(N)cc(N)c12.CC
InChIInChI=1S/C13H13ClN2.C13H10FN.C2H6/c1-7-3-4-9-5-10(15)6-11(16)13(9)12(7)8(2)14;1-3-11-12(14)5-4-9-7-10(15)6-8(2)13(9)11;1-2/h3-6H,2,15-16H2,1H3;1,4-7H,15H2,2H3;1-2H3
InChIKeyQLSZISYHHLZASA-UHFFFAOYSA-N
MW462.01 g/mol
LogP7.40
Rot. Bonds1

About 8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine

8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine (PubChem CID 178161094) has the molecular formula C28H29ClFN3 and a molecular weight of 462.01 g/mol. Its IUPAC name is 8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine.

Molecular Properties

Compound Name8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine
PubChem CID178161094
Molecular FormulaC28H29ClFN3
Molecular Weight462.01 g/mol
Exact Mass461.20
IUPAC Name8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)cc(C)c12.C=C(Cl)c1c(C)ccc2cc(N)cc(N)c12.CC
InChIInChI=1S/C13H13ClN2.C13H10FN.C2H6/c1-7-3-4-9-5-10(15)6-11(16)13(9)12(7)8(2)14;1-3-11-12(14)5-4-9-7-10(15)6-8(2)13(9)11;1-2/h3-6H,2,15-16H2,1H3;1,4-7H,15H2,2H3;1-2H3
InChIKeyQLSZISYHHLZASA-UHFFFAOYSA-N
XLogP7.40
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.01
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine
CID 176919371
ethane;5-ethynyl-4-methylnaphthalen-2-amine
CID 166141695
ethane;5-ethyl-6-fluoro-4-methylnaphthalen-2-amine
CID 170624117
ethane;1-ethynyl-2,5-difluoro-8-methylnaphthalene
CID 176661121
4-ethyl-5-ethynyl-6-methylnaphthalen-2-amine
CID 172514429
2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene
CID 178101533
8-ethyl-1-ethynyl-2-fluoro-6-methylnaphthalene
CID 170619043
4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol
CID 172514358
ethane;4-fluoro-3-methylaniline
CID 142250330
ethane;5-ethynyl-6,7-difluoro-4-methyl-1,8-naphthyridin-2-amine
CID 176951041
methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate
CID 178101861
4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline
CID 178101220

Frequently Asked Questions

What is the IUPAC name of 8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine?
The IUPAC name of 8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine (CID 178161094) is 8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine.
What is the SMILES notation for 8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine?
The canonical SMILES for 8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine is C#Cc1c(F)ccc2cc(N)cc(C)c12.C=C(Cl)c1c(C)ccc2cc(N)cc(N)c12.CC.
What is the InChIKey of 8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine?
The InChIKey is QLSZISYHHLZASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2.C13H10FN.C2H6/c1-7-3-4-9-5-10(15)6-11(16)13(9)12(7)8(2)14;1-3-11-12(14)5-4-9-7-10(15)6-8(2)13(9)11;1-2/h3-6H,2,15-16H2,1H3;1,4-7H,15H2,2H3;1-2H3.
What are the key properties of 8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine?
8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine has a molecular weight of 462.01 g/mol, XLogP of 7.40, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-chloroethenyl)-7-methylnaphthalene-1,3-diamine;ethane;5-ethynyl-6-fluoro-4-methylnaphthalen-2-amine is sourced from PubChem (CID 178161094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).